3-[1-[(1-acetylpiperidin-4-yl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide

C24H35N5O4S — CID 46852048

IUPAC3-[1-[(1-acetylpiperidin-4-yl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide
SMILESCC(=O)N1CCC(Cn2c(CC(C)(C)C)nc3cc(S(=O)(=O)C4CN(C(N)=O)C4)ccc32)CC1
InChIInChI=1S/C24H35N5O4S/c1-16(30)27-9-7-17(8-10-27)13-29-21-6-5-18(11-20(21)26-22(29)12-24(2,3)4)34(32,33)19-14-28(15-19)23(25)31/h5-6,11,17,19H,7-10,12-15H2,1-4H3,(H2,25,31)
InChIKeyCJVLIWZGQLBPRO-UHFFFAOYSA-N
MW489.64 g/mol
LogP2.42
Rot. Bonds5

About 3-[1-[(1-acetylpiperidin-4-yl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide

3-[1-[(1-acetylpiperidin-4-yl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide (PubChem CID 46852048) has the molecular formula C24H35N5O4S and a molecular weight of 489.64 g/mol. Its IUPAC name is 3-[1-[(1-acetylpiperidin-4-yl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide.

Molecular Properties

Compound Name3-[1-[(1-acetylpiperidin-4-yl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide
PubChem CID46852048
Molecular FormulaC24H35N5O4S
Molecular Weight489.64 g/mol
Exact Mass489.24
IUPAC Name3-[1-[(1-acetylpiperidin-4-yl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide
SMILESCC(=O)N1CCC(Cn2c(CC(C)(C)C)nc3cc(S(=O)(=O)C4CN(C(N)=O)C4)ccc32)CC1
InChIInChI=1S/C24H35N5O4S/c1-16(30)27-9-7-17(8-10-27)13-29-21-6-5-18(11-20(21)26-22(29)12-24(2,3)4)34(32,33)19-14-28(15-19)23(25)31/h5-6,11,17,19H,7-10,12-15H2,1-4H3,(H2,25,31)
InChIKeyCJVLIWZGQLBPRO-UHFFFAOYSA-N
XLogP2.42
TPSA118.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
2-Tert-butyl-1-(cyclohexylmethyl)-5-ethylsulfonylbenzimidazole
CID 44449353
4-[[1-(Cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylmethyl]piperidine-1-carboxamide
CID 118722154
1-{[1-(Cyclopropylmethyl)-2-(2,2-dimethylpropyl)-1H-benzimidazol-5-yl]sulfonyl}-2-methylpropan-2-ol
CID 11501747
1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-(ethylsulfonyl)-1H-benzimidazole
CID 11580822
1-(Cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-(isopropylsulfonyl)-1H-benzimidazole
CID 11660288
4-[[1-(3-Methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1lambda6,4-benzothiazin-3-one
CID 23516970
1-[4-[(2-Tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 25094334

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-acetylpiperidin-4-yl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide?
The IUPAC name of 3-[1-[(1-acetylpiperidin-4-yl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide (CID 46852048) is 3-[1-[(1-acetylpiperidin-4-yl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide.
What is the SMILES notation for 3-[1-[(1-acetylpiperidin-4-yl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide?
The canonical SMILES for 3-[1-[(1-acetylpiperidin-4-yl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide is CC(=O)N1CCC(Cn2c(CC(C)(C)C)nc3cc(S(=O)(=O)C4CN(C(N)=O)C4)ccc32)CC1.
What is the InChIKey of 3-[1-[(1-acetylpiperidin-4-yl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide?
The InChIKey is CJVLIWZGQLBPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O4S/c1-16(30)27-9-7-17(8-10-27)13-29-21-6-5-18(11-20(21)26-22(29)12-24(2,3)4)34(32,33)19-14-28(15-19)23(25)31/h5-6,11,17,19H,7-10,12-15H2,1-4H3,(H2,25,31).
What are the key properties of 3-[1-[(1-acetylpiperidin-4-yl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide?
3-[1-[(1-acetylpiperidin-4-yl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide has a molecular weight of 489.64 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-acetylpiperidin-4-yl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide is sourced from PubChem (CID 46852048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).