N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C25H30ClFN4O2S — CID 5018875

About N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 5018875) has the molecular formula C25H30ClFN4O2S and a molecular weight of 505.06 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 5018875
• Molecular Formula: C25H30ClFN4O2S
• Molecular Weight: 505.06 g/mol
• Exact Mass: 504.18
• IUPAC Name: N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(NCc1ccc(F)c(Cl)c1)c1csc(C2CCN(C(=O)NCCC3=CCCCC3)CC2)n1
• InChI: InChI=1S/C25H30ClFN4O2S/c26-20-14-18(6-7-21(20)27)15-29-23(32)22-16-34-24(30-22)19-9-12-31(13-10-19)25(33)28-11-8-17-4-2-1-3-5-17/h4,6-7,14,16,19H,1-3,5,8-13,15H2,(H,28,33)(H,29,32)
• InChIKey: GUABXHXUHWMXFT-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.06
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 5018875) is N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is O=C(NCc1ccc(F)c(Cl)c1)c1csc(C2CCN(C(=O)NCCC3=CCCCC3)CC2)n1.

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

The InChIKey is GUABXHXUHWMXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN4O2S/c26-20-14-18(6-7-21(20)27)15-29-23(32)22-16-34-24(30-22)19-9-12-31(13-10-19)25(33)28-11-8-17-4-2-1-3-5-17/h4,6-7,14,16,19H,1-3,5,8-13,15H2,(H,28,33)(H,29,32).

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

N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 505.06 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 5018875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).