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SCD1 inhibitor-1

CAT: 0926-USB09465-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-USB09465-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1069094-65-0
Smiles
CCCCC1=CC=CC=C1NCC2=CC=C (S2) C (=O) NC3=NC (=CS3) CC (=O) [O-].[Na+]
Molecular Formula
C21H22N3NaO3S2
Molecular Weight
451.5 g/mol
Controlled
No

Chemical Information

SCD1 inhibitor-1
CAS Number1069094-65-0
PubChem CID138454751
IUPAC Namesodium 2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
Molecular FormulaC21H22N3NaO3S2
Molecular Weight451.5
Topological Polar Surface Area151
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Heavy Atom Count30
Formal Charge0
Complexity558
SMILES
CCCCC1=CC=CC=C1NCC2=CC=C(S2)C(=O)NC3=NC(=CS3)CC(=O)[O-].[Na+]
InChI
InChI=1S/C21H23N3O3S2.Na/c1-2-3-6-14-7-4-5-8-17(14)22-12-16-9-10-18(29-16)20(27)24-21-23-15(13-28-21)11-19(25)26;/h4-5,7-10,13,22H,2-3,6,11-12H2,1H3,(H,25,26)(H,23,24,27);/q;+1/p-1
InChIKey
XQNBRLFLBSUHOU-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of SCD1 inhibitor-1
CAS: 1069094-65-0
CID: 138454751
Formula: C21H22N3NaO3S2
MW: 451.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight451.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Exact Mass451.10002820
Monoisotopic Mass451.10002820
Topological Polar Surface Area151 Ų
Heavy Atom Count30
Formal Charge0
Complexity558
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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