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

C27H23N3O3S — CID 23096520

IUPAC4-methoxy-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3ccncc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C27H23N3O3S/c1-33-23-11-7-20(8-12-23)26(31)29-21-9-13-24(14-10-21)34-25(19-5-3-2-4-6-19)27(32)30-22-15-17-28-18-16-22/h2-18,25H,1H3,(H,29,31)(H,28,30,32)
InChIKeyBDPYICZYGBNBPP-UHFFFAOYSA-N
MW469.57 g/mol
LogP5.81
Rot. Bonds8

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

4-methoxy-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide (PubChem CID 23096520) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is 4-methoxy-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide
PubChem CID23096520
Molecular FormulaC27H23N3O3S
Molecular Weight469.57 g/mol
Exact Mass469.15
IUPAC Name4-methoxy-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3ccncc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C27H23N3O3S/c1-33-23-11-7-20(8-12-23)26(31)29-21-9-13-24(14-10-21)34-25(19-5-3-2-4-6-19)27(32)30-22-15-17-28-18-16-22/h2-18,25H,1H3,(H,29,31)(H,28,30,32)
InChIKeyBDPYICZYGBNBPP-UHFFFAOYSA-N
XLogP5.81
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide
CID 22782953
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 21167508
4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18903794
N-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 23101599
N-[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 23099724
N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 21171071
4-methyl-N-[4-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23096211
N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 21167201
N-(4-methoxyphenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712887
N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21168810
N-[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 23101348
N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18903796

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide?
The IUPAC name of 4-methoxy-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide (CID 23096520) is 4-methoxy-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 4-methoxy-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide is COc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3ccncc3)c3ccccc3)cc2)cc1.
What is the InChIKey of 4-methoxy-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide?
The InChIKey is BDPYICZYGBNBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-33-23-11-7-20(8-12-23)26(31)29-21-9-13-24(14-10-21)34-25(19-5-3-2-4-6-19)27(32)30-22-15-17-28-18-16-22/h2-18,25H,1H3,(H,29,31)(H,28,30,32).
What are the key properties of 4-methoxy-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide?
4-methoxy-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide has a molecular weight of 469.57 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 23096520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).