1-[4-[4-(cyclohexylsulfonylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C22H29F3N4O3S2 — CID 66887743

About 1-[4-[4-(cyclohexylsulfonylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[4-[4-(cyclohexylsulfonylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 66887743) has the molecular formula C22H29F3N4O3S2 and a molecular weight of 518.63 g/mol. Its IUPAC name is 1-[4-[4-(cyclohexylsulfonylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-(cyclohexylsulfonylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
• PubChem CID: 66887743
• Molecular Formula: C22H29F3N4O3S2
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.16
• IUPAC Name: 1-[4-[4-(cyclohexylsulfonylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
• SMILES: Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(CS(=O)(=O)C3CCCCC3)cs2)CC1
• InChI: InChI=1S/C22H29F3N4O3S2/c1-15-11-19(22(23,24)25)27-29(15)12-20(30)28-9-7-16(8-10-28)21-26-17(13-33-21)14-34(31,32)18-5-3-2-4-6-18/h11,13,16,18H,2-10,12,14H2,1H3
• InChIKey: WZIHISZGUUCJGV-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 85.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(cyclohexylsulfonylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The IUPAC name of 1-[4-[4-(cyclohexylsulfonylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 66887743) is 1-[4-[4-(cyclohexylsulfonylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-(cyclohexylsulfonylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-(cyclohexylsulfonylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(CS(=O)(=O)C3CCCCC3)cs2)CC1.

What is the InChIKey of 1-[4-[4-(cyclohexylsulfonylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The InChIKey is WZIHISZGUUCJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O3S2/c1-15-11-19(22(23,24)25)27-29(15)12-20(30)28-9-7-16(8-10-28)21-26-17(13-33-21)14-34(31,32)18-5-3-2-4-6-18/h11,13,16,18H,2-10,12,14H2,1H3.

What are the key properties of 1-[4-[4-(cyclohexylsulfonylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

1-[4-[4-(cyclohexylsulfonylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 518.63 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(cyclohexylsulfonylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 66887743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).