1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)methylsulfonyl]benzimidazole;1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-(piperidin-4-ylmethylsulfonyl)benzimidazole

C45H68N6O6S3 — CID 161447721

IUPAC1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)methylsulfonyl]benzimidazole;1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-(piperidin-4-ylmethylsulfonyl)benzimidazole
SMILESCC(C)(C)Cc1nc2cc(S(=O)(=O)CC3CCN(S(C)(=O)=O)CC3)ccc2n1CC1CC1.CC(C)(C)Cc1nc2cc(S(=O)(=O)CC3CCNCC3)ccc2n1CC1CC1
InChIInChI=1S/C23H35N3O4S2.C22H33N3O2S/c1-23(2,3)14-22-24-20-13-19(7-8-21(20)26(22)15-17-5-6-17)32(29,30)16-18-9-11-25(12-10-18)31(4,27)28;1-22(2,3)13-21-24-19-12-18(6-7-20(19)25(21)14-16-4-5-16)28(26,27)15-17-8-10-23-11-9-17/h7-8,13,17-18H,5-6,9-12,14-16H2,1-4H3;6-7,12,16-17,23H,4-5,8-11,13-15H2,1-3H3
InChIKeyWACPFPAIERWJMB-UHFFFAOYSA-N
MW885.28 g/mol
LogP7.29
Rot. Bonds13

About 1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)methylsulfonyl]benzimidazole;1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-(piperidin-4-ylmethylsulfonyl)benzimidazole

1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)methylsulfonyl]benzimidazole;1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-(piperidin-4-ylmethylsulfonyl)benzimidazole (PubChem CID 161447721) has the molecular formula C45H68N6O6S3 and a molecular weight of 885.28 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)methylsulfonyl]benzimidazole;1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-(piperidin-4-ylmethylsulfonyl)benzimidazole.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)methylsulfonyl]benzimidazole;1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-(piperidin-4-ylmethylsulfonyl)benzimidazole
PubChem CID161447721
Molecular FormulaC45H68N6O6S3
Molecular Weight885.28 g/mol
Exact Mass884.44
IUPAC Name1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)methylsulfonyl]benzimidazole;1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-(piperidin-4-ylmethylsulfonyl)benzimidazole
SMILESCC(C)(C)Cc1nc2cc(S(=O)(=O)CC3CCN(S(C)(=O)=O)CC3)ccc2n1CC1CC1.CC(C)(C)Cc1nc2cc(S(=O)(=O)CC3CCNCC3)ccc2n1CC1CC1
InChIInChI=1S/C23H35N3O4S2.C22H33N3O2S/c1-23(2,3)14-22-24-20-13-19(7-8-21(20)26(22)15-17-5-6-17)32(29,30)16-18-9-11-25(12-10-18)31(4,27)28;1-22(2,3)13-21-24-19-12-18(6-7-20(19)25(21)14-16-4-5-16)28(26,27)15-17-8-10-23-11-9-17/h7-8,13,17-18H,5-6,9-12,14-16H2,1-4H3;6-7,12,16-17,23H,4-5,8-11,13-15H2,1-3H3
InChIKeyWACPFPAIERWJMB-UHFFFAOYSA-N
XLogP7.29
TPSA153.33 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.28
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)methylsulfonyl]benzimidazole;1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-(piperidin-4-ylmethylsulfonyl)benzimidazole with MolForge

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Related Compounds

4-[[2-(2,2-dimethylpropyl)-5-ethylsulfonylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde
CID 59192473
(3S)-3-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxamide
CID 46852208
2-(2,2-dimethylpropyl)-5-ethylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
CID 11674994
[4-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonyl-1-tritylpiperidin-4-yl]methanol
CID 58513617
2-tert-butyl-5-(cyclopropylmethylsulfonyl)-1-(5,5,5-trifluoropentyl)benzimidazole
CID 42642623
[2-(2,2-dimethylpropyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl 2-methylpropanoate
CID 87607486
1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 45273822
2-(2,2-dimethylpropyl)-5-(1-methylsulfonylazetidin-3-yl)sulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole
CID 46851887
ethane;methyl 2-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylacetate
CID 143965000
2-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonyl-N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methylpropanamide
CID 45110371
2-ethyl-1-[(4-ethylcyclohexyl)methyl]benzimidazol-5-amine
CID 63498106
[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanyl propanoate
CID 91398055

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)methylsulfonyl]benzimidazole;1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-(piperidin-4-ylmethylsulfonyl)benzimidazole?
The IUPAC name of 1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)methylsulfonyl]benzimidazole;1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-(piperidin-4-ylmethylsulfonyl)benzimidazole (CID 161447721) is 1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)methylsulfonyl]benzimidazole;1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-(piperidin-4-ylmethylsulfonyl)benzimidazole.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)methylsulfonyl]benzimidazole;1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-(piperidin-4-ylmethylsulfonyl)benzimidazole?
The canonical SMILES for 1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)methylsulfonyl]benzimidazole;1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-(piperidin-4-ylmethylsulfonyl)benzimidazole is CC(C)(C)Cc1nc2cc(S(=O)(=O)CC3CCN(S(C)(=O)=O)CC3)ccc2n1CC1CC1.CC(C)(C)Cc1nc2cc(S(=O)(=O)CC3CCNCC3)ccc2n1CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)methylsulfonyl]benzimidazole;1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-(piperidin-4-ylmethylsulfonyl)benzimidazole?
The InChIKey is WACPFPAIERWJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4S2.C22H33N3O2S/c1-23(2,3)14-22-24-20-13-19(7-8-21(20)26(22)15-17-5-6-17)32(29,30)16-18-9-11-25(12-10-18)31(4,27)28;1-22(2,3)13-21-24-19-12-18(6-7-20(19)25(21)14-16-4-5-16)28(26,27)15-17-8-10-23-11-9-17/h7-8,13,17-18H,5-6,9-12,14-16H2,1-4H3;6-7,12,16-17,23H,4-5,8-11,13-15H2,1-3H3.
What are the key properties of 1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)methylsulfonyl]benzimidazole;1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-(piperidin-4-ylmethylsulfonyl)benzimidazole?
1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)methylsulfonyl]benzimidazole;1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-(piperidin-4-ylmethylsulfonyl)benzimidazole has a molecular weight of 885.28 g/mol, XLogP of 7.29, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)methylsulfonyl]benzimidazole;1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-(piperidin-4-ylmethylsulfonyl)benzimidazole is sourced from PubChem (CID 161447721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).