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

C27H28ClF3N4OS2 — CID 145265764

IUPAC2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfinyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole
SMILESCC(C)Cc1nc2ccc(C(c3ccc(Cl)cc3)c3nccs3)cc2n1C1CCN(S(=O)C(F)(F)F)CC1
InChIInChI=1S/C27H28ClF3N4OS2/c1-17(2)15-24-33-22-8-5-19(25(26-32-11-14-37-26)18-3-6-20(28)7-4-18)16-23(22)35(24)21-9-12-34(13-10-21)38(36)27(29,30)31/h3-8,11,14,16-17,21,25H,9-10,12-13,15H2,1-2H3
InChIKeyOEJVUYTYPRZDQQ-UHFFFAOYSA-N
MW581.13 g/mol
LogP7.35
Rot. Bonds7

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

2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfinyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole (PubChem CID 145265764) has the molecular formula C27H28ClF3N4OS2 and a molecular weight of 581.13 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfinyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfinyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole
PubChem CID145265764
Molecular FormulaC27H28ClF3N4OS2
Molecular Weight581.13 g/mol
Exact Mass580.13
IUPAC Name2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfinyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole
SMILESCC(C)Cc1nc2ccc(C(c3ccc(Cl)cc3)c3nccs3)cc2n1C1CCN(S(=O)C(F)(F)F)CC1
InChIInChI=1S/C27H28ClF3N4OS2/c1-17(2)15-24-33-22-8-5-19(25(26-32-11-14-37-26)18-3-6-20(28)7-4-18)16-23(22)35(24)21-9-12-34(13-10-21)38(36)27(29,30)31/h3-8,11,14,16-17,21,25H,9-10,12-13,15H2,1-2H3
InChIKeyOEJVUYTYPRZDQQ-UHFFFAOYSA-N
XLogP7.35
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.13
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfinyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfinyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole (CID 145265764) is 2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfinyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfinyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfinyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole is CC(C)Cc1nc2ccc(C(c3ccc(Cl)cc3)c3nccs3)cc2n1C1CCN(S(=O)C(F)(F)F)CC1.
What is the InChIKey of 2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfinyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole?
The InChIKey is OEJVUYTYPRZDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N4OS2/c1-17(2)15-24-33-22-8-5-19(25(26-32-11-14-37-26)18-3-6-20(28)7-4-18)16-23(22)35(24)21-9-12-34(13-10-21)38(36)27(29,30)31/h3-8,11,14,16-17,21,25H,9-10,12-13,15H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfinyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole?
2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfinyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole has a molecular weight of 581.13 g/mol, XLogP of 7.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfinyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 145265764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).