3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide

C32H31N3O2S — CID 23917262

IUPAC3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
SMILESCOc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(SCCC(=O)Nc3ccc(C(C)C)cc3)n2)cc1
InChIInChI=1S/C32H31N3O2S/c1-21(2)23-9-13-26(14-10-23)34-31(36)17-18-38-32-29(20-33)28(24-7-5-22(3)6-8-24)19-30(35-32)25-11-15-27(37-4)16-12-25/h5-16,19,21H,17-18H2,1-4H3,(H,34,36)
InChIKeyGIBPARSBQWTFJU-UHFFFAOYSA-N
MW521.69 g/mol
LogP7.85
Rot. Bonds9

About 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide

3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide (PubChem CID 23917262) has the molecular formula C32H31N3O2S and a molecular weight of 521.69 g/mol. Its IUPAC name is 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
PubChem CID23917262
Molecular FormulaC32H31N3O2S
Molecular Weight521.69 g/mol
Exact Mass521.21
IUPAC Name3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
SMILESCOc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(SCCC(=O)Nc3ccc(C(C)C)cc3)n2)cc1
InChIInChI=1S/C32H31N3O2S/c1-21(2)23-9-13-26(14-10-23)34-31(36)17-18-38-32-29(20-33)28(24-7-5-22(3)6-8-24)19-30(35-32)25-11-15-27(37-4)16-12-25/h5-16,19,21H,17-18H2,1-4H3,(H,34,36)
InChIKeyGIBPARSBQWTFJU-UHFFFAOYSA-N
XLogP7.85
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.69
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 23889275
3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 23746064
3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide
CID 23746053
3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 23917283
2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3165904
3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide
CID 23945227
3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 23775315
N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 23775195
N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 23917269
3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 23746017
2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3127725
3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3,5,6-tetrafluorophenyl)propanamide
CID 23775235

Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?
The IUPAC name of 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide (CID 23917262) is 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide.
What is the SMILES notation for 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?
The canonical SMILES for 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide is COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(SCCC(=O)Nc3ccc(C(C)C)cc3)n2)cc1.
What is the InChIKey of 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?
The InChIKey is GIBPARSBQWTFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O2S/c1-21(2)23-9-13-26(14-10-23)34-31(36)17-18-38-32-29(20-33)28(24-7-5-22(3)6-8-24)19-30(35-32)25-11-15-27(37-4)16-12-25/h5-16,19,21H,17-18H2,1-4H3,(H,34,36).
What are the key properties of 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?
3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide has a molecular weight of 521.69 g/mol, XLogP of 7.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 23917262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).