N-(1-methyl-4-methylsulfanylpyrazol-3-yl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C28H26F3N5O2S2 — CID 59208524

About N-(1-methyl-4-methylsulfanylpyrazol-3-yl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(1-methyl-4-methylsulfanylpyrazol-3-yl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 59208524) has the molecular formula C28H26F3N5O2S2 and a molecular weight of 585.68 g/mol. Its IUPAC name is N-(1-methyl-4-methylsulfanylpyrazol-3-yl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(1-methyl-4-methylsulfanylpyrazol-3-yl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 59208524
• Molecular Formula: C28H26F3N5O2S2
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.15
• IUPAC Name: N-(1-methyl-4-methylsulfanylpyrazol-3-yl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: CSc1cn(C)nc1NC(=O)c1csc(C2CCN(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)n1
• InChI: InChI=1S/C28H26F3N5O2S2/c1-35-15-23(39-2)24(34-35)33-25(37)22-16-40-26(32-22)18-11-13-36(14-12-18)27(38)21-6-4-3-5-20(21)17-7-9-19(10-8-17)28(29,30)31/h3-10,15-16,18H,11-14H2,1-2H3,(H,33,34,37)
• InChIKey: GZJYYCJWFKMMBO-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-methyl-4-methylsulfanylpyrazol-3-yl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-(1-methyl-4-methylsulfanylpyrazol-3-yl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 59208524) is N-(1-methyl-4-methylsulfanylpyrazol-3-yl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-(1-methyl-4-methylsulfanylpyrazol-3-yl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-(1-methyl-4-methylsulfanylpyrazol-3-yl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is CSc1cn(C)nc1NC(=O)c1csc(C2CCN(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)n1.

What is the InChIKey of N-(1-methyl-4-methylsulfanylpyrazol-3-yl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is GZJYYCJWFKMMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O2S2/c1-35-15-23(39-2)24(34-35)33-25(37)22-16-40-26(32-22)18-11-13-36(14-12-18)27(38)21-6-4-3-5-20(21)17-7-9-19(10-8-17)28(29,30)31/h3-10,15-16,18H,11-14H2,1-2H3,(H,33,34,37).

What are the key properties of N-(1-methyl-4-methylsulfanylpyrazol-3-yl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

N-(1-methyl-4-methylsulfanylpyrazol-3-yl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 585.68 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-methyl-4-methylsulfanylpyrazol-3-yl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59208524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).