5-(3,5-dicyclopropyl-N-methylanilino)-N-[(4-ethylsulfanylphenyl)methyl]pyridine-2-carboxamide

C28H31N3OS — CID 156578534

IUPAC5-(3,5-dicyclopropyl-N-methylanilino)-N-[(4-ethylsulfanylphenyl)methyl]pyridine-2-carboxamide
SMILESCCSc1ccc(CNC(=O)c2ccc(N(C)c3cc(C4CC4)cc(C4CC4)c3)cn2)cc1
InChIInChI=1S/C28H31N3OS/c1-3-33-26-11-4-19(5-12-26)17-30-28(32)27-13-10-24(18-29-27)31(2)25-15-22(20-6-7-20)14-23(16-25)21-8-9-21/h4-5,10-16,18,20-21H,3,6-9,17H2,1-2H3,(H,30,32)
InChIKeyFKOZXCBQOMJZBH-UHFFFAOYSA-N
MW457.64 g/mol
LogP6.65
Rot. Bonds9

About 5-(3,5-dicyclopropyl-N-methylanilino)-N-[(4-ethylsulfanylphenyl)methyl]pyridine-2-carboxamide

5-(3,5-dicyclopropyl-N-methylanilino)-N-[(4-ethylsulfanylphenyl)methyl]pyridine-2-carboxamide (PubChem CID 156578534) has the molecular formula C28H31N3OS and a molecular weight of 457.64 g/mol. Its IUPAC name is 5-(3,5-dicyclopropyl-N-methylanilino)-N-[(4-ethylsulfanylphenyl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(3,5-dicyclopropyl-N-methylanilino)-N-[(4-ethylsulfanylphenyl)methyl]pyridine-2-carboxamide
PubChem CID156578534
Molecular FormulaC28H31N3OS
Molecular Weight457.64 g/mol
Exact Mass457.22
IUPAC Name5-(3,5-dicyclopropyl-N-methylanilino)-N-[(4-ethylsulfanylphenyl)methyl]pyridine-2-carboxamide
SMILESCCSc1ccc(CNC(=O)c2ccc(N(C)c3cc(C4CC4)cc(C4CC4)c3)cn2)cc1
InChIInChI=1S/C28H31N3OS/c1-3-33-26-11-4-19(5-12-26)17-30-28(32)27-13-10-24(18-29-27)31(2)25-15-22(20-6-7-20)14-23(16-25)21-8-9-21/h4-5,10-16,18,20-21H,3,6-9,17H2,1-2H3,(H,30,32)
InChIKeyFKOZXCBQOMJZBH-UHFFFAOYSA-N
XLogP6.65
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3,5-dicyclopropyl-N-(2-hydroxyethyl)anilino]-3-(difluoromethoxy)-N-[(4-ethylsulfanylphenyl)methyl]benzamide
CID 156578423
1-(3,5-dicyclopropylphenyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide
CID 134253867
4-(3,5-dicyclopropylphenyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 156571472
N-[(4-ethylsulfanylphenyl)methyl]cyclobutanecarboxamide
CID 110784564
(8R)-N-[(4-ethylsulfanylphenyl)methyl]-8-propan-2-yl-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxamide
CID 163872641
N-[(4-ethylsulfanylphenyl)methyl]-6-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
CID 146298610
1-[5-(4-ethyl-N-methylanilino)-2-pyridinyl]propan-1-one
CID 115938975
1-acetyl-N-[(4-ethylsulfanylphenyl)methyl]piperidine-4-carboxamide
CID 110794531
5-[benzyl(methyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]pyridine-2-carboxamide
CID 109189239
N-[(4-ethylsulfanylphenyl)methyl]-2-methylpropanamide
CID 110784543
5-(4-ethyl-N-methylanilino)pyridine-2-carboxylic acid
CID 113321588
5-bromo-N-[(4-ethylsulfanylphenyl)methyl]furan-2-carboxamide
CID 110794530

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dicyclopropyl-N-methylanilino)-N-[(4-ethylsulfanylphenyl)methyl]pyridine-2-carboxamide?
The IUPAC name of 5-(3,5-dicyclopropyl-N-methylanilino)-N-[(4-ethylsulfanylphenyl)methyl]pyridine-2-carboxamide (CID 156578534) is 5-(3,5-dicyclopropyl-N-methylanilino)-N-[(4-ethylsulfanylphenyl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-(3,5-dicyclopropyl-N-methylanilino)-N-[(4-ethylsulfanylphenyl)methyl]pyridine-2-carboxamide?
The canonical SMILES for 5-(3,5-dicyclopropyl-N-methylanilino)-N-[(4-ethylsulfanylphenyl)methyl]pyridine-2-carboxamide is CCSc1ccc(CNC(=O)c2ccc(N(C)c3cc(C4CC4)cc(C4CC4)c3)cn2)cc1.
What is the InChIKey of 5-(3,5-dicyclopropyl-N-methylanilino)-N-[(4-ethylsulfanylphenyl)methyl]pyridine-2-carboxamide?
The InChIKey is FKOZXCBQOMJZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3OS/c1-3-33-26-11-4-19(5-12-26)17-30-28(32)27-13-10-24(18-29-27)31(2)25-15-22(20-6-7-20)14-23(16-25)21-8-9-21/h4-5,10-16,18,20-21H,3,6-9,17H2,1-2H3,(H,30,32).
What are the key properties of 5-(3,5-dicyclopropyl-N-methylanilino)-N-[(4-ethylsulfanylphenyl)methyl]pyridine-2-carboxamide?
5-(3,5-dicyclopropyl-N-methylanilino)-N-[(4-ethylsulfanylphenyl)methyl]pyridine-2-carboxamide has a molecular weight of 457.64 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dicyclopropyl-N-methylanilino)-N-[(4-ethylsulfanylphenyl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 156578534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).