4-methyl-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide

C27H23N3O2S — CID 22782953

IUPAC4-methyl-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3ccncc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C27H23N3O2S/c1-19-7-9-21(10-8-19)26(31)29-22-11-13-24(14-12-22)33-25(20-5-3-2-4-6-20)27(32)30-23-15-17-28-18-16-23/h2-18,25H,1H3,(H,29,31)(H,28,30,32)
InChIKeyYHEPKKYAJWZHKW-UHFFFAOYSA-N
MW453.57 g/mol
LogP6.11
Rot. Bonds7

About 4-methyl-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide

4-methyl-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide (PubChem CID 22782953) has the molecular formula C27H23N3O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is 4-methyl-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide
PubChem CID22782953
Molecular FormulaC27H23N3O2S
Molecular Weight453.57 g/mol
Exact Mass453.15
IUPAC Name4-methyl-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3ccncc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C27H23N3O2S/c1-19-7-9-21(10-8-19)26(31)29-22-11-13-24(14-12-22)33-25(20-5-3-2-4-6-20)27(32)30-23-15-17-28-18-16-23/h2-18,25H,1H3,(H,29,31)(H,28,30,32)
InChIKeyYHEPKKYAJWZHKW-UHFFFAOYSA-N
XLogP6.11
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[4-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23096211
4-methoxy-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide
CID 23096520
3-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 23099709
2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-4-ylacetamide
CID 23098993
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(4-methylphenyl)-2-phenylacetamide
CID 7998096
4-methyl-N-[4-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 21167460
2-fluoro-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide
CID 23095078
N-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 23098381
4-methyl-N-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide
CID 18907255
N-[4-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 23101156
N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19714969
4-methyl-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18907218

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide?
The IUPAC name of 4-methyl-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide (CID 22782953) is 4-methyl-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 4-methyl-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 4-methyl-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3ccncc3)c3ccccc3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide?
The InChIKey is YHEPKKYAJWZHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2S/c1-19-7-9-21(10-8-19)26(31)29-22-11-13-24(14-12-22)33-25(20-5-3-2-4-6-20)27(32)30-23-15-17-28-18-16-23/h2-18,25H,1H3,(H,29,31)(H,28,30,32).
What are the key properties of 4-methyl-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide?
4-methyl-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide has a molecular weight of 453.57 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 22782953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).