N-(1-benzothiophen-6-yl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide

C25H27N3O3S — CID 66557154

IUPACN-(1-benzothiophen-6-yl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc2c(c1)n(CC1CCC(C(=O)Nc3ccc4ccsc4c3)CC1)c(=O)n2C
InChIInChI=1S/C25H27N3O3S/c1-27-21-10-9-20(31-2)14-22(21)28(25(27)30)15-16-3-5-18(6-4-16)24(29)26-19-8-7-17-11-12-32-23(17)13-19/h7-14,16,18H,3-6,15H2,1-2H3,(H,26,29)
InChIKeyHHEIOQISQKQSAZ-UHFFFAOYSA-N
MW449.58 g/mol
LogP5.01
Rot. Bonds5

About N-(1-benzothiophen-6-yl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide

N-(1-benzothiophen-6-yl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 66557154) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-(1-benzothiophen-6-yl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1-benzothiophen-6-yl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide
PubChem CID66557154
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC NameN-(1-benzothiophen-6-yl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc2c(c1)n(CC1CCC(C(=O)Nc3ccc4ccsc4c3)CC1)c(=O)n2C
InChIInChI=1S/C25H27N3O3S/c1-27-21-10-9-20(31-2)14-22(21)28(25(27)30)15-16-3-5-18(6-4-16)24(29)26-19-8-7-17-11-12-32-23(17)13-19/h7-14,16,18H,3-6,15H2,1-2H3,(H,26,29)
InChIKeyHHEIOQISQKQSAZ-UHFFFAOYSA-N
XLogP5.01
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,2-dimethylbenzimidazol-5-yl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide
CID 66554764
N-(2-chloro-4-pyridinyl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide
CID 123754377
3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one
CID 70819195
4-[[6-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 66555968
N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide
CID 66554593
N-methoxy-1-[4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexanecarbonyl]piperidine-4-carboxamide
CID 123890001
3-[[4-[2-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
CID 161090123
3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one;1-[4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]-3-pyridin-4-ylpropane-1,3-dione
CID 162266018
4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-phenylcyclohexane-1-carboxamide
CID 160798164
N-[2-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide
CID 123975173
5-methoxy-1-methyl-3-[[4-[4-[(2R)-5-oxooxolane-2-carbonyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzimidazol-2-one
CID 123734059
3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
CID 123492958

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-6-yl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(1-benzothiophen-6-yl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide (CID 66557154) is N-(1-benzothiophen-6-yl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1-benzothiophen-6-yl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(1-benzothiophen-6-yl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide is COc1ccc2c(c1)n(CC1CCC(C(=O)Nc3ccc4ccsc4c3)CC1)c(=O)n2C.
What is the InChIKey of N-(1-benzothiophen-6-yl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is HHEIOQISQKQSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-27-21-10-9-20(31-2)14-22(21)28(25(27)30)15-16-3-5-18(6-4-16)24(29)26-19-8-7-17-11-12-32-23(17)13-19/h7-14,16,18H,3-6,15H2,1-2H3,(H,26,29).
What are the key properties of N-(1-benzothiophen-6-yl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide?
N-(1-benzothiophen-6-yl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-6-yl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 66557154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).