N-(2-benzamidoethyl)-2-(2,5-dimethylphenyl)sulfanylpyridine-3-carboxamide

C23H23N3O2S — CID 38196668

IUPACN-(2-benzamidoethyl)-2-(2,5-dimethylphenyl)sulfanylpyridine-3-carboxamide
SMILESCc1ccc(C)c(Sc2ncccc2C(=O)NCCNC(=O)c2ccccc2)c1
InChIInChI=1S/C23H23N3O2S/c1-16-10-11-17(2)20(15-16)29-23-19(9-6-12-26-23)22(28)25-14-13-24-21(27)18-7-4-3-5-8-18/h3-12,15H,13-14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyQKYSNJNHVPKFQN-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.01
Rot. Bonds7

About N-(2-benzamidoethyl)-2-(2,5-dimethylphenyl)sulfanylpyridine-3-carboxamide

N-(2-benzamidoethyl)-2-(2,5-dimethylphenyl)sulfanylpyridine-3-carboxamide (PubChem CID 38196668) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-(2-benzamidoethyl)-2-(2,5-dimethylphenyl)sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-benzamidoethyl)-2-(2,5-dimethylphenyl)sulfanylpyridine-3-carboxamide
PubChem CID38196668
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC NameN-(2-benzamidoethyl)-2-(2,5-dimethylphenyl)sulfanylpyridine-3-carboxamide
SMILESCc1ccc(C)c(Sc2ncccc2C(=O)NCCNC(=O)c2ccccc2)c1
InChIInChI=1S/C23H23N3O2S/c1-16-10-11-17(2)20(15-16)29-23-19(9-6-12-26-23)22(28)25-14-13-24-21(27)18-7-4-3-5-8-18/h3-12,15H,13-14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyQKYSNJNHVPKFQN-UHFFFAOYSA-N
XLogP4.01
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dimethylphenyl)sulfanyl-N-[2-[(4-hydroxybenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 55870004
2-(2,5-dimethylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 24628486
methyl 3-[[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]propanoate
CID 4791741
N-[1-[2-(2,5-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidin-4-yl]benzamide
CID 24655240
2-(2,4-dimethylphenyl)sulfanyl-N-(3-hydroxybutyl)pyridine-3-carboxamide
CID 111433755
N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-2-(2,5-dimethylphenyl)sulfanylpyridine-3-carboxamide
CID 24655217
N-cyclopropyl-2-(2,4-dimethylphenyl)sulfanylpyridine-3-carboxamide
CID 32620499
N-(2-benzamidoethyl)-2-chloropyridine-3-carboxamide
CID 38202326
ethyl 4-[[2-(2,5-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]piperidine-1-carboxylate
CID 24654691
N-(2,5-dimethoxyphenyl)-2-(2,5-dimethylphenyl)sulfanylpyridine-3-carboxamide
CID 4882766
2-(2,4-dimethylphenyl)sulfanyl-N'-(pyridine-2-carbonyl)pyridine-3-carbohydrazide
CID 32615130
2-(2,4-dimethylphenyl)sulfanyl-N-(4-morpholin-4-ylbutyl)pyridine-3-carboxamide
CID 55848827

Frequently Asked Questions

What is the IUPAC name of N-(2-benzamidoethyl)-2-(2,5-dimethylphenyl)sulfanylpyridine-3-carboxamide?
The IUPAC name of N-(2-benzamidoethyl)-2-(2,5-dimethylphenyl)sulfanylpyridine-3-carboxamide (CID 38196668) is N-(2-benzamidoethyl)-2-(2,5-dimethylphenyl)sulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-(2-benzamidoethyl)-2-(2,5-dimethylphenyl)sulfanylpyridine-3-carboxamide?
The canonical SMILES for N-(2-benzamidoethyl)-2-(2,5-dimethylphenyl)sulfanylpyridine-3-carboxamide is Cc1ccc(C)c(Sc2ncccc2C(=O)NCCNC(=O)c2ccccc2)c1.
What is the InChIKey of N-(2-benzamidoethyl)-2-(2,5-dimethylphenyl)sulfanylpyridine-3-carboxamide?
The InChIKey is QKYSNJNHVPKFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-16-10-11-17(2)20(15-16)29-23-19(9-6-12-26-23)22(28)25-14-13-24-21(27)18-7-4-3-5-8-18/h3-12,15H,13-14H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-(2-benzamidoethyl)-2-(2,5-dimethylphenyl)sulfanylpyridine-3-carboxamide?
N-(2-benzamidoethyl)-2-(2,5-dimethylphenyl)sulfanylpyridine-3-carboxamide has a molecular weight of 405.52 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzamidoethyl)-2-(2,5-dimethylphenyl)sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 38196668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).