2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide

C28H32F3N3OS3 — CID 89373735

About 2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide

2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 89373735) has the molecular formula C28H32F3N3OS3 and a molecular weight of 579.78 g/mol. Its IUPAC name is 2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 89373735
• Molecular Formula: C28H32F3N3OS3
• Molecular Weight: 579.78 g/mol
• Exact Mass: 579.17
• IUPAC Name: 2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
• SMILES: CSSC(C)(C)CN1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(CC(F)(F)F)cc3)cs2)CC1
• InChI: InChI=1S/C28H32F3N3OS3/c1-27(2,38-36-3)18-34-14-12-21(13-15-34)26-33-24(17-37-26)25(35)32-23-7-5-4-6-22(23)20-10-8-19(9-11-20)16-28(29,30)31/h4-11,17,21H,12-16,18H2,1-3H3,(H,32,35)
• InChIKey: JKKTUHRBYAIISS-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.78
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide (CID 89373735) is 2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide is CSSC(C)(C)CN1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(CC(F)(F)F)cc3)cs2)CC1.

What is the InChIKey of 2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide?

The InChIKey is JKKTUHRBYAIISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3OS3/c1-27(2,38-36-3)18-34-14-12-21(13-15-34)26-33-24(17-37-26)25(35)32-23-7-5-4-6-22(23)20-10-8-19(9-11-20)16-28(29,30)31/h4-11,17,21H,12-16,18H2,1-3H3,(H,32,35).

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

2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 579.78 g/mol, XLogP of 8.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 89373735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).