1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone

C23H33N3O3S — CID 56835155

IUPAC1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)CC4CC4)ccc32)CC1
InChIInChI=1S/C23H33N3O3S/c1-16(27)25-11-9-17(10-12-25)14-26-21-8-7-19(30(28,29)15-18-5-6-18)13-20(21)24-22(26)23(2,3)4/h7-8,13,17-18H,5-6,9-12,14-15H2,1-4H3
InChIKeyLAWMMCAFBSZWCM-UHFFFAOYSA-N
MW431.60 g/mol
LogP3.78
Rot. Bonds5

About 1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone

1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 56835155) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is 1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
PubChem CID56835155
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Name1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)CC4CC4)ccc32)CC1
InChIInChI=1S/C23H33N3O3S/c1-16(27)25-11-9-17(10-12-25)14-26-21-8-7-19(30(28,29)15-18-5-6-18)13-20(21)24-22(26)23(2,3)4/h7-8,13,17-18H,5-6,9-12,14-15H2,1-4H3
InChIKeyLAWMMCAFBSZWCM-UHFFFAOYSA-N
XLogP3.78
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-(1-(2-(dimethylamino)ethyl)-2-neopentyl-1H-benzo[d]imidazol-5-ylsulfonyl)azetidin-1-yl)ethanol
CID 46852212
2-{[1-(Cyclopropylmethyl)-2-(2,2-dimethylpropyl)-1H-benzimidazol-5-yl]sulfonyl}-2-methylpropanamide
CID 24750597
2-Tert-butyl-1-(oxan-4-ylmethyl)-5-(4,4,4-trifluorobutylsulfonyl)benzimidazole
CID 44449322
5-Tert-butylsulfonyl-1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazole
CID 56659407
1-{[1-(Cyclopropylmethyl)-2-(2,2-dimethylpropyl)-1h-benzimidazol-5-yl]sulfonyl}cyclopropanecarboxamide
CID 57708174
4-[[2-Tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonylmethyl]benzonitrile
CID 44449255
2-Tert-butyl-1-(cyclohexylmethyl)-5-ethylsulfonylbenzimidazole
CID 44449353
2-Tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(2-methylbutyl)benzimidazole
CID 90654968
4-[[1-(Cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylmethyl]piperidine-1-carboxamide
CID 118722154
5-difluoromethanesulfonyl-1-ethyl-2-methyl-1H-1,3-benzodiazole
CID 2302831
Piperidine, 1-[(1-ethyl-2-methyl-1H-benzimidazol-5-yl)sulfonyl]-
CID 2828846
1-{[1-(Cyclopropylmethyl)-2-(2,2-dimethylpropyl)-1H-benzimidazol-5-yl]sulfonyl}-2-methylpropan-2-ol
CID 11501747

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone (CID 56835155) is 1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)CC4CC4)ccc32)CC1.
What is the InChIKey of 1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is LAWMMCAFBSZWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-16(27)25-11-9-17(10-12-25)14-26-21-8-7-19(30(28,29)15-18-5-6-18)13-20(21)24-22(26)23(2,3)4/h7-8,13,17-18H,5-6,9-12,14-15H2,1-4H3.
What are the key properties of 1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 431.60 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 56835155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).