2-[(4-cyanophenyl)methylsulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide

C22H16N4O2S — CID 112791205

IUPAC2-[(4-cyanophenyl)methylsulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide
SMILESN#Cc1ccc(CSc2ccccc2C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C22H16N4O2S/c23-12-14-5-7-15(8-6-14)13-29-20-4-2-1-3-17(20)21(27)24-16-9-10-18-19(11-16)26-22(28)25-18/h1-11H,13H2,(H,24,27)(H2,25,26,28)
InChIKeyYENPTLAIOXEMBX-UHFFFAOYSA-N
MW400.46 g/mol
LogP4.27
Rot. Bonds5

About 2-[(4-cyanophenyl)methylsulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide

2-[(4-cyanophenyl)methylsulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide (PubChem CID 112791205) has the molecular formula C22H16N4O2S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide
PubChem CID112791205
Molecular FormulaC22H16N4O2S
Molecular Weight400.46 g/mol
Exact Mass400.10
IUPAC Name2-[(4-cyanophenyl)methylsulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide
SMILESN#Cc1ccc(CSc2ccccc2C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C22H16N4O2S/c23-12-14-5-7-15(8-6-14)13-29-20-4-2-1-3-17(20)21(27)24-16-9-10-18-19(11-16)26-22(28)25-18/h1-11H,13H2,(H,24,27)(H2,25,26,28)
InChIKeyYENPTLAIOXEMBX-UHFFFAOYSA-N
XLogP4.27
TPSA101.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 112759144
N-(3-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 112763239
2-ethylsulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide
CID 24624741
2-(difluoromethylsulfanyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide
CID 24624739
N-(4-cyanophenyl)-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 110772225
2-[(4-cyanophenyl)methylsulfanyl]-N-propylbenzamide
CID 30878901
2-[(4-cyanophenyl)methylsulfanyl]-N-[6-(2-methylimidazol-1-yl)-3-pyridinyl]benzamide
CID 78902311
N-(2-acetamidoethyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 78772625
N-[(4-chlorophenyl)methyl]-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 26533303
2-(4-cyanophenoxy)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 78769979
2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(diethylamino)ethyl]benzamide
CID 112759750
N-[1-(3-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 112759044

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide (CID 112791205) is 2-[(4-cyanophenyl)methylsulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide is N#Cc1ccc(CSc2ccccc2C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide?
The InChIKey is YENPTLAIOXEMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2S/c23-12-14-5-7-15(8-6-14)13-29-20-4-2-1-3-17(20)21(27)24-16-9-10-18-19(11-16)26-22(28)25-18/h1-11H,13H2,(H,24,27)(H2,25,26,28).
What are the key properties of 2-[(4-cyanophenyl)methylsulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide?
2-[(4-cyanophenyl)methylsulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide has a molecular weight of 400.46 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide is sourced from PubChem (CID 112791205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).