N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-pyrrolidin-1-ylacetamide;methylcycloheptane

C33H49N5OS — CID 143022154

IUPACN-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-pyrrolidin-1-ylacetamide;methylcycloheptane
SMILESCC1CCCCCC1.CN(Sc1ccc(NC(=O)CN2CCCC2)cc1)c1ccc2c(c1)nc(C(C)(C)C)n2C
InChIInChI=1S/C25H33N5OS.C8H16/c1-25(2,3)24-27-21-16-19(10-13-22(21)28(24)4)29(5)32-20-11-8-18(9-12-20)26-23(31)17-30-14-6-7-15-30;1-8-6-4-2-3-5-7-8/h8-13,16H,6-7,14-15,17H2,1-5H3,(H,26,31);8H,2-7H2,1H3
InChIKeyJOWNMYSNBOWNNR-UHFFFAOYSA-N
MW563.86 g/mol
LogP8.03
Rot. Bonds6

About N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-pyrrolidin-1-ylacetamide;methylcycloheptane

N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-pyrrolidin-1-ylacetamide;methylcycloheptane (PubChem CID 143022154) has the molecular formula C33H49N5OS and a molecular weight of 563.86 g/mol. Its IUPAC name is N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-pyrrolidin-1-ylacetamide;methylcycloheptane.

Molecular Properties

Compound NameN-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-pyrrolidin-1-ylacetamide;methylcycloheptane
PubChem CID143022154
Molecular FormulaC33H49N5OS
Molecular Weight563.86 g/mol
Exact Mass563.37
IUPAC NameN-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-pyrrolidin-1-ylacetamide;methylcycloheptane
SMILESCC1CCCCCC1.CN(Sc1ccc(NC(=O)CN2CCCC2)cc1)c1ccc2c(c1)nc(C(C)(C)C)n2C
InChIInChI=1S/C25H33N5OS.C8H16/c1-25(2,3)24-27-21-16-19(10-13-22(21)28(24)4)29(5)32-20-11-8-18(9-12-20)26-23(31)17-30-14-6-7-15-30;1-8-6-4-2-3-5-7-8/h8-13,16H,6-7,14-15,17H2,1-5H3,(H,26,31);8H,2-7H2,1H3
InChIKeyJOWNMYSNBOWNNR-UHFFFAOYSA-N
XLogP8.03
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.86
LogP ≤ 58.03
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-(dimethylamino)acetamide;methylcyclohexane
CID 143022324
N-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide
CID 143203948
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
2-tert-butyl-1-(cyclobutylmethyl)-N-methyl-N-phenylsulfanylbenzimidazol-5-amine
CID 143022011
2-pyrrolidin-1-yl-N-[4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]sulfanylphenyl]acetamide
CID 53323507
N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]propanamide
CID 54814408
N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-1,1-dioxothiolane-3-carboxamide
CID 75434314
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-(azepan-1-yl)phenyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 1460513
2-(4-methylpiperidin-1-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 8543875

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-pyrrolidin-1-ylacetamide;methylcycloheptane?
The IUPAC name of N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-pyrrolidin-1-ylacetamide;methylcycloheptane (CID 143022154) is N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-pyrrolidin-1-ylacetamide;methylcycloheptane.
What is the SMILES notation for N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-pyrrolidin-1-ylacetamide;methylcycloheptane?
The canonical SMILES for N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-pyrrolidin-1-ylacetamide;methylcycloheptane is CC1CCCCCC1.CN(Sc1ccc(NC(=O)CN2CCCC2)cc1)c1ccc2c(c1)nc(C(C)(C)C)n2C.
What is the InChIKey of N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-pyrrolidin-1-ylacetamide;methylcycloheptane?
The InChIKey is JOWNMYSNBOWNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5OS.C8H16/c1-25(2,3)24-27-21-16-19(10-13-22(21)28(24)4)29(5)32-20-11-8-18(9-12-20)26-23(31)17-30-14-6-7-15-30;1-8-6-4-2-3-5-7-8/h8-13,16H,6-7,14-15,17H2,1-5H3,(H,26,31);8H,2-7H2,1H3.
What are the key properties of N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-pyrrolidin-1-ylacetamide;methylcycloheptane?
N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-pyrrolidin-1-ylacetamide;methylcycloheptane has a molecular weight of 563.86 g/mol, XLogP of 8.03, 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-pyrrolidin-1-ylacetamide;methylcycloheptane is sourced from PubChem (CID 143022154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).