N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(dimethylamino)acetamide;methylcyclohexane

C30H45N5OS — CID 143022324

IUPACN-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(dimethylamino)acetamide;methylcyclohexane
SMILESCC1CCCCC1.CN(C)CC(=O)Nc1ccc(SN(C)c2ccc3c(c2)nc(C(C)(C)C)n3C)cc1
InChIInChI=1S/C23H31N5OS.C7H14/c1-23(2,3)22-25-19-14-17(10-13-20(19)27(22)6)28(7)30-18-11-8-16(9-12-18)24-21(29)15-26(4)5;1-7-5-3-2-4-6-7/h8-14H,15H2,1-7H3,(H,24,29);7H,2-6H2,1H3
InChIKeyLOGOWLGIZRJEKS-UHFFFAOYSA-N
MW523.79 g/mol
LogP7.10
Rot. Bonds6

About N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(dimethylamino)acetamide;methylcyclohexane

N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(dimethylamino)acetamide;methylcyclohexane (PubChem CID 143022324) has the molecular formula C30H45N5OS and a molecular weight of 523.79 g/mol. Its IUPAC name is N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(dimethylamino)acetamide;methylcyclohexane.

Molecular Properties

Compound NameN-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(dimethylamino)acetamide;methylcyclohexane
PubChem CID143022324
Molecular FormulaC30H45N5OS
Molecular Weight523.79 g/mol
Exact Mass523.33
IUPAC NameN-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(dimethylamino)acetamide;methylcyclohexane
SMILESCC1CCCCC1.CN(C)CC(=O)Nc1ccc(SN(C)c2ccc3c(c2)nc(C(C)(C)C)n3C)cc1
InChIInChI=1S/C23H31N5OS.C7H14/c1-23(2,3)22-25-19-14-17(10-13-20(19)27(22)6)28(7)30-18-11-8-16(9-12-18)24-21(29)15-26(4)5;1-7-5-3-2-4-6-7/h8-14H,15H2,1-7H3,(H,24,29);7H,2-6H2,1H3
InChIKeyLOGOWLGIZRJEKS-UHFFFAOYSA-N
XLogP7.10
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.79
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-pyrrolidin-1-ylacetamide;methylcycloheptane
CID 143022154
N-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide
CID 143203948
N-[4-[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide
CID 143022312
N-[4-[[2-(2-ethoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide
CID 143022243
N-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide
CID 143021897
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
CID 143203889
2-tert-butyl-1-(cyclobutylmethyl)-N-methyl-N-phenylsulfanylbenzimidazol-5-amine
CID 143022011
1-[4-[[2-(1,1-difluoroethyl)-1-ethylbenzimidazol-5-yl]-methylamino]sulfanylanilino]-3-hydroxypropan-2-one
CID 143022229
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylacetamide;2-tert-butyl-1-(cyclohexylmethyl)-N-methylbenzimidazol-5-amine
CID 159730971
N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-3-methoxypropanamide
CID 84591995
N-[4-[[2-(1,1-difluoroethyl)-1-(2-methylpropyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide;ethane;methoxyethane
CID 143022280
4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-bromo-N-[4-[[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide
CID 160927804

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(dimethylamino)acetamide;methylcyclohexane?
The IUPAC name of N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(dimethylamino)acetamide;methylcyclohexane (CID 143022324) is N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(dimethylamino)acetamide;methylcyclohexane.
What is the SMILES notation for N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(dimethylamino)acetamide;methylcyclohexane?
The canonical SMILES for N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(dimethylamino)acetamide;methylcyclohexane is CC1CCCCC1.CN(C)CC(=O)Nc1ccc(SN(C)c2ccc3c(c2)nc(C(C)(C)C)n3C)cc1.
What is the InChIKey of N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(dimethylamino)acetamide;methylcyclohexane?
The InChIKey is LOGOWLGIZRJEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5OS.C7H14/c1-23(2,3)22-25-19-14-17(10-13-20(19)27(22)6)28(7)30-18-11-8-16(9-12-18)24-21(29)15-26(4)5;1-7-5-3-2-4-6-7/h8-14H,15H2,1-7H3,(H,24,29);7H,2-6H2,1H3.
What are the key properties of N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(dimethylamino)acetamide;methylcyclohexane?
N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(dimethylamino)acetamide;methylcyclohexane has a molecular weight of 523.79 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(dimethylamino)acetamide;methylcyclohexane is sourced from PubChem (CID 143022324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).