(Z)-2-methylsulfanyl-N-[3-(2-phenyl-5-propanoylbenzimidazol-1-yl)cyclohexyl]but-2-enamide

C27H31N3O2S — CID 167638379

IUPAC(Z)-2-methylsulfanyl-N-[3-(2-phenyl-5-propanoylbenzimidazol-1-yl)cyclohexyl]but-2-enamide
SMILESC/C=C(\SC)C(=O)NC1CCCC(n2c(-c3ccccc3)nc3cc(C(=O)CC)ccc32)C1
InChIInChI=1S/C27H31N3O2S/c1-4-24(31)19-14-15-23-22(16-19)29-26(18-10-7-6-8-11-18)30(23)21-13-9-12-20(17-21)28-27(32)25(5-2)33-3/h5-8,10-11,14-16,20-21H,4,9,12-13,17H2,1-3H3,(H,28,32)/b25-5-
InChIKeyCLWCSNFKCVSFOV-FISMNSNESA-N
MW461.63 g/mol
LogP6.16
Rot. Bonds7

About (Z)-2-methylsulfanyl-N-[3-(2-phenyl-5-propanoylbenzimidazol-1-yl)cyclohexyl]but-2-enamide

(Z)-2-methylsulfanyl-N-[3-(2-phenyl-5-propanoylbenzimidazol-1-yl)cyclohexyl]but-2-enamide (PubChem CID 167638379) has the molecular formula C27H31N3O2S and a molecular weight of 461.63 g/mol. Its IUPAC name is (Z)-2-methylsulfanyl-N-[3-(2-phenyl-5-propanoylbenzimidazol-1-yl)cyclohexyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-2-methylsulfanyl-N-[3-(2-phenyl-5-propanoylbenzimidazol-1-yl)cyclohexyl]but-2-enamide
PubChem CID167638379
Molecular FormulaC27H31N3O2S
Molecular Weight461.63 g/mol
Exact Mass461.21
IUPAC Name(Z)-2-methylsulfanyl-N-[3-(2-phenyl-5-propanoylbenzimidazol-1-yl)cyclohexyl]but-2-enamide
SMILESC/C=C(\SC)C(=O)NC1CCCC(n2c(-c3ccccc3)nc3cc(C(=O)CC)ccc32)C1
InChIInChI=1S/C27H31N3O2S/c1-4-24(31)19-14-15-23-22(16-19)29-26(18-10-7-6-8-11-18)30(23)21-13-9-12-20(17-21)28-27(32)25(5-2)33-3/h5-8,10-11,14-16,20-21H,4,9,12-13,17H2,1-3H3,(H,28,32)/b25-5-
InChIKeyCLWCSNFKCVSFOV-FISMNSNESA-N
XLogP6.16
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-methylsulfanyl-N-[3-(2-phenyl-5-propanoylbenzimidazol-1-yl)cyclohexyl]but-2-enamide with MolForge

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Related Compounds

Tsr-011
CID 57345941
[1-(3-Methylphenyl)-5-benzimidazolyl]-(1-piperidinyl)methanone
CID 3243760
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CID 10135184
(3S,4S)-3-N-hydroxy-4-N-(4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzene)pyrrolidine-3,4-dicarboxamide
CID 10295733
N-[2-benzamido-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-N-methylbenzamide
CID 25190503
1-(3,4-Dichlorobenzyl)-2-Methyl-N-[(1r)-1-Phenylpropyl]-1h-Benzimidazole-5-Carboxamide
CID 44132499
2-((4-(Methylthio)phenyl)amino)-1-(2-(trifluoromethyl)benzyl)-1H-benzo[d]imidazole-5-carboxamide
CID 45267853
1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1R)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 44132174
4-fluoro-N-[6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
CID 56650694
3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
CID 60195911
4-Amino-3-{6-[(4-methylpiperazinyl)carbonyl]benzimidazol-2-yl}hydroquinolin-2-one
CID 135674144
[2-(3-aminophenyl)-1H-benzimidazol-5-yl](phenyl)methanone
CID 763432

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methylsulfanyl-N-[3-(2-phenyl-5-propanoylbenzimidazol-1-yl)cyclohexyl]but-2-enamide?
The IUPAC name of (Z)-2-methylsulfanyl-N-[3-(2-phenyl-5-propanoylbenzimidazol-1-yl)cyclohexyl]but-2-enamide (CID 167638379) is (Z)-2-methylsulfanyl-N-[3-(2-phenyl-5-propanoylbenzimidazol-1-yl)cyclohexyl]but-2-enamide.
What is the SMILES notation for (Z)-2-methylsulfanyl-N-[3-(2-phenyl-5-propanoylbenzimidazol-1-yl)cyclohexyl]but-2-enamide?
The canonical SMILES for (Z)-2-methylsulfanyl-N-[3-(2-phenyl-5-propanoylbenzimidazol-1-yl)cyclohexyl]but-2-enamide is C/C=C(\SC)C(=O)NC1CCCC(n2c(-c3ccccc3)nc3cc(C(=O)CC)ccc32)C1.
What is the InChIKey of (Z)-2-methylsulfanyl-N-[3-(2-phenyl-5-propanoylbenzimidazol-1-yl)cyclohexyl]but-2-enamide?
The InChIKey is CLWCSNFKCVSFOV-FISMNSNESA-N. The full InChI is InChI=1S/C27H31N3O2S/c1-4-24(31)19-14-15-23-22(16-19)29-26(18-10-7-6-8-11-18)30(23)21-13-9-12-20(17-21)28-27(32)25(5-2)33-3/h5-8,10-11,14-16,20-21H,4,9,12-13,17H2,1-3H3,(H,28,32)/b25-5-.
What are the key properties of (Z)-2-methylsulfanyl-N-[3-(2-phenyl-5-propanoylbenzimidazol-1-yl)cyclohexyl]but-2-enamide?
(Z)-2-methylsulfanyl-N-[3-(2-phenyl-5-propanoylbenzimidazol-1-yl)cyclohexyl]but-2-enamide has a molecular weight of 461.63 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methylsulfanyl-N-[3-(2-phenyl-5-propanoylbenzimidazol-1-yl)cyclohexyl]but-2-enamide is sourced from PubChem (CID 167638379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).