2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(2-ethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide

C27H30ClN3O3S — CID 4982776

About 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(2-ethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide

2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(2-ethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 4982776) has the molecular formula C27H30ClN3O3S and a molecular weight of 512.08 g/mol. Its IUPAC name is 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(2-ethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(2-ethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 4982776
• Molecular Formula: C27H30ClN3O3S
• Molecular Weight: 512.08 g/mol
• Exact Mass: 511.17
• IUPAC Name: 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(2-ethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
• SMILES: CCOc1ccccc1CCNC(=O)c1csc(C2CCN(C(=O)Cc3ccccc3Cl)CC2)n1
• InChI: InChI=1S/C27H30ClN3O3S/c1-2-34-24-10-6-4-7-19(24)11-14-29-26(33)23-18-35-27(30-23)20-12-15-31(16-13-20)25(32)17-21-8-3-5-9-22(21)28/h3-10,18,20H,2,11-17H2,1H3,(H,29,33)
• InChIKey: WUCXKZCRODUSOK-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.08
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(2-ethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(2-ethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide (CID 4982776) is 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(2-ethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(2-ethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(2-ethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide is CCOc1ccccc1CCNC(=O)c1csc(C2CCN(C(=O)Cc3ccccc3Cl)CC2)n1.

What is the InChIKey of 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(2-ethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?

The InChIKey is WUCXKZCRODUSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3S/c1-2-34-24-10-6-4-7-19(24)11-14-29-26(33)23-18-35-27(30-23)20-12-15-31(16-13-20)25(32)17-21-8-3-5-9-22(21)28/h3-10,18,20H,2,11-17H2,1H3,(H,29,33).

What are the key properties of 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(2-ethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?

2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(2-ethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 512.08 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(2-ethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4982776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).