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SB 216641 Hydrochloride

CAT: 0572-TRC-S155030-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-S155030-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
193611-67-5
Synonyms
N-[3-[2-(Dimethylamino)ethoxy]-4-methoxyphenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-carboxamide Monohydrochloride; SB 216641A;
Hazard Statement
No Data Available
Smiles
CC1=NC(C2=CC(C)=C(C3=CC=C(C(NC4=CC(OCCN(C)C)=C(OC)C=C4)=O)C=C3)C=C2)=NO1.Cl
Molecular Formula
C28H30N4O4 •HCl
Molecular Weight
523.02
InChI
InChI=1S/C28H30N4O4.ClH/c1-18-16-22(27-29-19(2)36-31-27)10-12-24(18)20-6-8-21(9-7-20)28(33)30-23-11-13-25(34-5)26(17-23)35-15-14-32(3)4;/h6-13,16-17H,14-15H2,1-5H3,(H,30,33);1H
Additionnal Information
IUPAC name: N-(3-(2-(dimethylamino)ethoxy)-4-methoxyphenyl)-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-carboxamide hydrochloride
Shipping Conditions
Room Temperature

Chemical Information

SB 216641 hydrochloride

SB216641 is an organic molecular entity. It has a role as a serotonergic antagonist.

CAS Number193611-67-5
PubChem CID10392025
IUPAC NameN-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride
Molecular FormulaC28H31ClN4O4
Molecular Weight523.0
Topological Polar Surface Area89.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count37
Formal Charge0
Complexity686
SMILES
CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)NC4=CC(=C(C=C4)OC)OCCN(C)C.Cl
InChI
InChI=1S/C28H30N4O4.ClH/c1-18-16-22(27-29-19(2)36-31-27)10-12-24(18)20-6-8-21(9-7-20)28(33)30-23-11-13-25(34-5)26(17-23)35-15-14-32(3)4;/h6-13,16-17H,14-15H2,1-5H3,(H,30,33);1H
InChIKey
JPBMDMNORXKGHZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of SB 216641 hydrochloride
CAS: 193611-67-5
CID: 10392025
Formula: C28H31ClN4O4
MW: 523.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight523.0
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass522.2033832
Monoisotopic Mass522.2033832
Topological Polar Surface Area89.7 Ų
Heavy Atom Count37
Formal Charge0
Complexity686
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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