2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-(1-methylsulfonylpiperidin-4-yl)benzimidazol-5-yl]methyl]-1,3-thiazole

C27H31ClN4O2S2 — CID 126629198

IUPAC2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-(1-methylsulfonylpiperidin-4-yl)benzimidazol-5-yl]methyl]-1,3-thiazole
SMILESCC(C)Cc1nc2ccc(C(c3ccc(Cl)cc3)c3nccs3)cc2n1C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C27H31ClN4O2S2/c1-18(2)16-25-30-23-9-6-20(26(27-29-12-15-35-27)19-4-7-21(28)8-5-19)17-24(23)32(25)22-10-13-31(14-11-22)36(3,33)34/h4-9,12,15,17-18,22,26H,10-11,13-14,16H2,1-3H3
InChIKeyFDUVNOXMAQAHQF-UHFFFAOYSA-N
MW543.16 g/mol
LogP6.12
Rot. Bonds7

About 2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-(1-methylsulfonylpiperidin-4-yl)benzimidazol-5-yl]methyl]-1,3-thiazole

2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-(1-methylsulfonylpiperidin-4-yl)benzimidazol-5-yl]methyl]-1,3-thiazole (PubChem CID 126629198) has the molecular formula C27H31ClN4O2S2 and a molecular weight of 543.16 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-(1-methylsulfonylpiperidin-4-yl)benzimidazol-5-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-(1-methylsulfonylpiperidin-4-yl)benzimidazol-5-yl]methyl]-1,3-thiazole
PubChem CID126629198
Molecular FormulaC27H31ClN4O2S2
Molecular Weight543.16 g/mol
Exact Mass542.16
IUPAC Name2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-(1-methylsulfonylpiperidin-4-yl)benzimidazol-5-yl]methyl]-1,3-thiazole
SMILESCC(C)Cc1nc2ccc(C(c3ccc(Cl)cc3)c3nccs3)cc2n1C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C27H31ClN4O2S2/c1-18(2)16-25-30-23-9-6-20(26(27-29-12-15-35-27)19-4-7-21(28)8-5-19)17-24(23)32(25)22-10-13-31(14-11-22)36(3,33)34/h4-9,12,15,17-18,22,26H,10-11,13-14,16H2,1-3H3
InChIKeyFDUVNOXMAQAHQF-UHFFFAOYSA-N
XLogP6.12
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.16
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-chlorophenyl)-[2-ethyl-3-(1-methylsulfonylpiperidin-4-yl)benzimidazol-5-yl]methyl]-1,3-thiazole
CID 126629192
2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole
CID 126616427
4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(2-methylpropyl)benzimidazol-1-yl]piperidine-1-carboxylic acid
CID 126622715
2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfinyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole
CID 145265764
2-[(4-chlorophenyl)-[2-propyl-3-[1-(trifluoromethylsulfinyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole
CID 126641327
2-[(4-chlorophenyl)-[3-[1-(4-chlorophenyl)ethyl]-2-cyclopropylbenzimidazol-5-yl]methyl]-1,3-thiazole
CID 126616625
ethyl 4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]benzimidazol-1-yl]piperidine-1-carboxylate
CID 126616161
2-[(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]-1,3-thiazole
CID 15940782
2-[(4-chlorophenyl)-[3-[1-(4-chlorophenyl)propan-2-yl]-2-(difluoromethyl)benzimidazol-5-yl]methyl]-1,3-thiazole
CID 126616267
3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-(2-methylpropyl)imidazo[4,5-b]pyridine
CID 46286878
6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]benzimidazole
CID 126616429
4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide
CID 126616619

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-(1-methylsulfonylpiperidin-4-yl)benzimidazol-5-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-(1-methylsulfonylpiperidin-4-yl)benzimidazol-5-yl]methyl]-1,3-thiazole (CID 126629198) is 2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-(1-methylsulfonylpiperidin-4-yl)benzimidazol-5-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-(1-methylsulfonylpiperidin-4-yl)benzimidazol-5-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-(1-methylsulfonylpiperidin-4-yl)benzimidazol-5-yl]methyl]-1,3-thiazole is CC(C)Cc1nc2ccc(C(c3ccc(Cl)cc3)c3nccs3)cc2n1C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-(1-methylsulfonylpiperidin-4-yl)benzimidazol-5-yl]methyl]-1,3-thiazole?
The InChIKey is FDUVNOXMAQAHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O2S2/c1-18(2)16-25-30-23-9-6-20(26(27-29-12-15-35-27)19-4-7-21(28)8-5-19)17-24(23)32(25)22-10-13-31(14-11-22)36(3,33)34/h4-9,12,15,17-18,22,26H,10-11,13-14,16H2,1-3H3.
What are the key properties of 2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-(1-methylsulfonylpiperidin-4-yl)benzimidazol-5-yl]methyl]-1,3-thiazole?
2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-(1-methylsulfonylpiperidin-4-yl)benzimidazol-5-yl]methyl]-1,3-thiazole has a molecular weight of 543.16 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-(1-methylsulfonylpiperidin-4-yl)benzimidazol-5-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 126629198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).