2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide

C28H22N4O2S — CID 112768763

IUPAC2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
SMILESN#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc(Cc3ccncc3)cc2)c1
InChIInChI=1S/C28H22N4O2S/c29-18-22-4-3-5-24(17-22)31-27(33)19-35-26-7-2-1-6-25(26)28(34)32-23-10-8-20(9-11-23)16-21-12-14-30-15-13-21/h1-15,17H,16,19H2,(H,31,33)(H,32,34)
InChIKeySJOULHGCGRTPAJ-UHFFFAOYSA-N
MW478.58 g/mol
LogP5.53
Rot. Bonds8

About 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide

2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide (PubChem CID 112768763) has the molecular formula C28H22N4O2S and a molecular weight of 478.58 g/mol. Its IUPAC name is 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
PubChem CID112768763
Molecular FormulaC28H22N4O2S
Molecular Weight478.58 g/mol
Exact Mass478.15
IUPAC Name2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
SMILESN#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc(Cc3ccncc3)cc2)c1
InChIInChI=1S/C28H22N4O2S/c29-18-22-4-3-5-24(17-22)31-27(33)19-35-26-7-2-1-6-25(26)28(34)32-23-10-8-20(9-11-23)16-21-12-14-30-15-13-21/h1-15,17H,16,19H2,(H,31,33)(H,32,34)
InChIKeySJOULHGCGRTPAJ-UHFFFAOYSA-N
XLogP5.53
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)benzamide
CID 112760767
N-benzyl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
CID 9336970
N-butan-2-yl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
CID 78773836
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 9224561
N-(4-bromo-2-methylphenyl)-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
CID 112790084
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
CID 26002576
3-amino-N-(3-cyanophenyl)-2-(pyridin-4-ylmethyl)benzamide
CID 174384662
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide
CID 78770136
2-[3-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide
CID 23790391
N-(3-ethylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 112790919
N-(3-cyanophenyl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 55405761
N-(3-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 112763239

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide?
The IUPAC name of 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide (CID 112768763) is 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide.
What is the SMILES notation for 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide?
The canonical SMILES for 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide is N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc(Cc3ccncc3)cc2)c1.
What is the InChIKey of 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide?
The InChIKey is SJOULHGCGRTPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O2S/c29-18-22-4-3-5-24(17-22)31-27(33)19-35-26-7-2-1-6-25(26)28(34)32-23-10-8-20(9-11-23)16-21-12-14-30-15-13-21/h1-15,17H,16,19H2,(H,31,33)(H,32,34).
What are the key properties of 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide?
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide has a molecular weight of 478.58 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 112768763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).