N-butyl-5-[[1-[(4-cyanophenyl)methyl]imidazol-2-yl]methyl-(cyclohexanecarbonyl)amino]-1-benzothiophene-2-carboxamide

C32H35N5O2S — CID 91073185

IUPACN-butyl-5-[[1-[(4-cyanophenyl)methyl]imidazol-2-yl]methyl-(cyclohexanecarbonyl)amino]-1-benzothiophene-2-carboxamide
SMILESCCCCNC(=O)c1cc2cc(N(Cc3nccn3Cc3ccc(C#N)cc3)C(=O)C3CCCCC3)ccc2s1
InChIInChI=1S/C32H35N5O2S/c1-2-3-15-35-31(38)29-19-26-18-27(13-14-28(26)40-29)37(32(39)25-7-5-4-6-8-25)22-30-34-16-17-36(30)21-24-11-9-23(20-33)10-12-24/h9-14,16-19,25H,2-8,15,21-22H2,1H3,(H,35,38)
InChIKeyBSZONDTYXSKQPB-UHFFFAOYSA-N
MW553.73 g/mol
LogP6.66
Rot. Bonds10

About N-butyl-5-[[1-[(4-cyanophenyl)methyl]imidazol-2-yl]methyl-(cyclohexanecarbonyl)amino]-1-benzothiophene-2-carboxamide

N-butyl-5-[[1-[(4-cyanophenyl)methyl]imidazol-2-yl]methyl-(cyclohexanecarbonyl)amino]-1-benzothiophene-2-carboxamide (PubChem CID 91073185) has the molecular formula C32H35N5O2S and a molecular weight of 553.73 g/mol. Its IUPAC name is N-butyl-5-[[1-[(4-cyanophenyl)methyl]imidazol-2-yl]methyl-(cyclohexanecarbonyl)amino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-butyl-5-[[1-[(4-cyanophenyl)methyl]imidazol-2-yl]methyl-(cyclohexanecarbonyl)amino]-1-benzothiophene-2-carboxamide
PubChem CID91073185
Molecular FormulaC32H35N5O2S
Molecular Weight553.73 g/mol
Exact Mass553.25
IUPAC NameN-butyl-5-[[1-[(4-cyanophenyl)methyl]imidazol-2-yl]methyl-(cyclohexanecarbonyl)amino]-1-benzothiophene-2-carboxamide
SMILESCCCCNC(=O)c1cc2cc(N(Cc3nccn3Cc3ccc(C#N)cc3)C(=O)C3CCCCC3)ccc2s1
InChIInChI=1S/C32H35N5O2S/c1-2-3-15-35-31(38)29-19-26-18-27(13-14-28(26)40-29)37(32(39)25-7-5-4-6-8-25)22-30-34-16-17-36(30)21-24-11-9-23(20-33)10-12-24/h9-14,16-19,25H,2-8,15,21-22H2,1H3,(H,35,38)
InChIKeyBSZONDTYXSKQPB-UHFFFAOYSA-N
XLogP6.66
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.73
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(4-methylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]cyclobutanecarboxamide
CID 91381815
5-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide
CID 90716783
5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-cyclooctyl-1-benzothiophene-2-carboxamide
CID 17246785
4-[[2-(ethylaminomethyl)imidazol-1-yl]methyl]benzonitrile
CID 55048804
N-butyl-5-nitro-1-benzothiophene-2-carboxamide
CID 36710852
5-[(4-bromophenyl)sulfonyl-methylamino]-N-butyl-1-benzothiophene-2-carboxamide
CID 17246793
4-[[2-[(2-methoxyethylamino)methyl]imidazol-1-yl]methyl]benzonitrile
CID 66403439
N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]cyclohexanecarboxamide
CID 10077197
N-[(2S)-1-aminopropan-2-yl]-2-[1-[(4-cyanophenyl)methyl]imidazol-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 54572822
N-[(4-cyanophenyl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 39859920
2,5-dimethylcyclohexa-1,3-diene;4-[[2-[[N-[(3-hydroxy-4-methylphenyl)methyl]-4-methylanilino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 142064184
4-[[2-[(4-chlorophenyl)methyl]imidazol-1-yl]methyl]benzonitrile
CID 82561420

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[[1-[(4-cyanophenyl)methyl]imidazol-2-yl]methyl-(cyclohexanecarbonyl)amino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-butyl-5-[[1-[(4-cyanophenyl)methyl]imidazol-2-yl]methyl-(cyclohexanecarbonyl)amino]-1-benzothiophene-2-carboxamide (CID 91073185) is N-butyl-5-[[1-[(4-cyanophenyl)methyl]imidazol-2-yl]methyl-(cyclohexanecarbonyl)amino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-butyl-5-[[1-[(4-cyanophenyl)methyl]imidazol-2-yl]methyl-(cyclohexanecarbonyl)amino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-butyl-5-[[1-[(4-cyanophenyl)methyl]imidazol-2-yl]methyl-(cyclohexanecarbonyl)amino]-1-benzothiophene-2-carboxamide is CCCCNC(=O)c1cc2cc(N(Cc3nccn3Cc3ccc(C#N)cc3)C(=O)C3CCCCC3)ccc2s1.
What is the InChIKey of N-butyl-5-[[1-[(4-cyanophenyl)methyl]imidazol-2-yl]methyl-(cyclohexanecarbonyl)amino]-1-benzothiophene-2-carboxamide?
The InChIKey is BSZONDTYXSKQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O2S/c1-2-3-15-35-31(38)29-19-26-18-27(13-14-28(26)40-29)37(32(39)25-7-5-4-6-8-25)22-30-34-16-17-36(30)21-24-11-9-23(20-33)10-12-24/h9-14,16-19,25H,2-8,15,21-22H2,1H3,(H,35,38).
What are the key properties of N-butyl-5-[[1-[(4-cyanophenyl)methyl]imidazol-2-yl]methyl-(cyclohexanecarbonyl)amino]-1-benzothiophene-2-carboxamide?
N-butyl-5-[[1-[(4-cyanophenyl)methyl]imidazol-2-yl]methyl-(cyclohexanecarbonyl)amino]-1-benzothiophene-2-carboxamide has a molecular weight of 553.73 g/mol, XLogP of 6.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[[1-[(4-cyanophenyl)methyl]imidazol-2-yl]methyl-(cyclohexanecarbonyl)amino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 91073185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).