N-[3-[[2-(4-methoxyphenyl)sulfanylpropanoylamino]methyl]phenyl]pyridine-4-carboxamide

C23H23N3O3S — CID 55904243

IUPACN-[3-[[2-(4-methoxyphenyl)sulfanylpropanoylamino]methyl]phenyl]pyridine-4-carboxamide
SMILESCOc1ccc(SC(C)C(=O)NCc2cccc(NC(=O)c3ccncc3)c2)cc1
InChIInChI=1S/C23H23N3O3S/c1-16(30-21-8-6-20(29-2)7-9-21)22(27)25-15-17-4-3-5-19(14-17)26-23(28)18-10-12-24-13-11-18/h3-14,16H,15H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyYYYKCSFLYMFBBH-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.14
Rot. Bonds8

About N-[3-[[2-(4-methoxyphenyl)sulfanylpropanoylamino]methyl]phenyl]pyridine-4-carboxamide

N-[3-[[2-(4-methoxyphenyl)sulfanylpropanoylamino]methyl]phenyl]pyridine-4-carboxamide (PubChem CID 55904243) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[3-[[2-(4-methoxyphenyl)sulfanylpropanoylamino]methyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(4-methoxyphenyl)sulfanylpropanoylamino]methyl]phenyl]pyridine-4-carboxamide
PubChem CID55904243
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC NameN-[3-[[2-(4-methoxyphenyl)sulfanylpropanoylamino]methyl]phenyl]pyridine-4-carboxamide
SMILESCOc1ccc(SC(C)C(=O)NCc2cccc(NC(=O)c3ccncc3)c2)cc1
InChIInChI=1S/C23H23N3O3S/c1-16(30-21-8-6-20(29-2)7-9-21)22(27)25-15-17-4-3-5-19(14-17)26-23(28)18-10-12-24-13-11-18/h3-14,16H,15H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyYYYKCSFLYMFBBH-UHFFFAOYSA-N
XLogP4.14
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(4-methoxyphenyl)sulfanyl-N-[(3-methylphenyl)methyl]propanamide
CID 92675964
(2S)-N-benzyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 8907417
N-[3-[[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]methyl]phenyl]pyridine-4-carboxamide
CID 55903216
(2S)-N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 6543556
N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 2897100
(2S)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 26649421
(2R)-2-(4-methoxyphenyl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 9063465
N-[3-(benzamidomethyl)phenyl]pyridine-4-carboxamide
CID 166187411
N-[3-[[(4-bromo-3,5-dimethoxybenzoyl)amino]methyl]phenyl]pyridine-4-carboxamide
CID 55903083
methyl 3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate
CID 92672238
N-[3-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]-4-methoxybenzamide
CID 111448623
N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 22780100

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-methoxyphenyl)sulfanylpropanoylamino]methyl]phenyl]pyridine-4-carboxamide?
The IUPAC name of N-[3-[[2-(4-methoxyphenyl)sulfanylpropanoylamino]methyl]phenyl]pyridine-4-carboxamide (CID 55904243) is N-[3-[[2-(4-methoxyphenyl)sulfanylpropanoylamino]methyl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[[2-(4-methoxyphenyl)sulfanylpropanoylamino]methyl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for N-[3-[[2-(4-methoxyphenyl)sulfanylpropanoylamino]methyl]phenyl]pyridine-4-carboxamide is COc1ccc(SC(C)C(=O)NCc2cccc(NC(=O)c3ccncc3)c2)cc1.
What is the InChIKey of N-[3-[[2-(4-methoxyphenyl)sulfanylpropanoylamino]methyl]phenyl]pyridine-4-carboxamide?
The InChIKey is YYYKCSFLYMFBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-16(30-21-8-6-20(29-2)7-9-21)22(27)25-15-17-4-3-5-19(14-17)26-23(28)18-10-12-24-13-11-18/h3-14,16H,15H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of N-[3-[[2-(4-methoxyphenyl)sulfanylpropanoylamino]methyl]phenyl]pyridine-4-carboxamide?
N-[3-[[2-(4-methoxyphenyl)sulfanylpropanoylamino]methyl]phenyl]pyridine-4-carboxamide has a molecular weight of 421.52 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-methoxyphenyl)sulfanylpropanoylamino]methyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 55904243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).