2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide

C25H29F3N4O3S — CID 5018874

About 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide

2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 5018874) has the molecular formula C25H29F3N4O3S and a molecular weight of 522.59 g/mol. Its IUPAC name is 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 5018874
• Molecular Formula: C25H29F3N4O3S
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.19
• IUPAC Name: 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(Nc1cccc(OC(F)(F)F)c1)c1csc(C2CCN(C(=O)NCCC3=CCCCC3)CC2)n1
• InChI: InChI=1S/C25H29F3N4O3S/c26-25(27,28)35-20-8-4-7-19(15-20)30-22(33)21-16-36-23(31-21)18-10-13-32(14-11-18)24(34)29-12-9-17-5-2-1-3-6-17/h4-5,7-8,15-16,18H,1-3,6,9-14H2,(H,29,34)(H,30,33)
• InChIKey: VDLDTAIJJWNLAH-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide (CID 5018874) is 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide is O=C(Nc1cccc(OC(F)(F)F)c1)c1csc(C2CCN(C(=O)NCCC3=CCCCC3)CC2)n1.

What is the InChIKey of 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide?

The InChIKey is VDLDTAIJJWNLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O3S/c26-25(27,28)35-20-8-4-7-19(15-20)30-22(33)21-16-36-23(31-21)18-10-13-32(14-11-18)24(34)29-12-9-17-5-2-1-3-6-17/h4-5,7-8,15-16,18H,1-3,6,9-14H2,(H,29,34)(H,30,33).

What are the key properties of 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide?

2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 522.59 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 5018874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).