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rac trans-Lafutidine

CAT: 0572-TRC-L168505-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-L168505-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
206449-94-7
Hazard Statement
No Data Available
Smiles
O=C(CS(=O)Cc1occc1)NC\C=C\COc2cc(CN3CCCCC3)ccn2
Molecular Formula
C22 H29 N3 O4 S
Molecular Weight
431.548
InChI
InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2+
Additionnal Information
IUPAC name: 2-(furan-2-ylmethylsulfinyl)-N-[(E)-4-[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxybut-2-enyl]acetamide
Shipping Conditions
Room Temperature

Chemical Information

2-((2-Furanylmethyl)sulfinyl)-N-((2E)-4-((4-(1-piperidinylmethyl)-2-pyridinyl)oxy)-2-buten-1-yl)acetamide
CAS Number206449-94-7
PubChem CID5353705
IUPAC Name2-(furan-2-ylmethylsulfinyl)-N-[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide
Molecular FormulaC22H29N3O4S
Molecular Weight431.6
XLogP1.4
Topological Polar Surface Area104
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Heavy Atom Count30
Formal Charge0
Complexity569
SMILES
C1CCN(CC1)CC2=CC(=NC=C2)OC/C=C/CNC(=O)CS(=O)CC3=CC=CO3
InChI
InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2+
InChIKey
KMZQAVXSMUKBPD-GORDUTHDSA-N
Chemical Structure
2D Structure
2D structure of 2-((2-Furanylmethyl)sulfinyl)-N-((2E)-4-((4-(1-piperidinylmethyl)-2-pyridinyl)oxy)-2-buten-1-yl)acetamide
CAS: 206449-94-7
CID: 5353705
Formula: C22H29N3O4S
MW: 431.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight431.6
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass431.18787759
Monoisotopic Mass431.18787759
Topological Polar Surface Area104 Ų
Heavy Atom Count30
Formal Charge0
Complexity569
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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