N-[4-[2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide

C27H30FN3O3S — CID 55706955

About N-[4-[2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide

N-[4-[2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide (PubChem CID 55706955) has the molecular formula C27H30FN3O3S and a molecular weight of 495.62 g/mol. Its IUPAC name is N-[4-[2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
• PubChem CID: 55706955
• Molecular Formula: C27H30FN3O3S
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.20
• IUPAC Name: N-[4-[2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
• SMILES: CCOc1ccc(CCC2CCN(C(=O)Cc3csc(NC(=O)c4ccccc4F)n3)CC2)cc1
• InChI: InChI=1S/C27H30FN3O3S/c1-2-34-22-11-9-19(10-12-22)7-8-20-13-15-31(16-14-20)25(32)17-21-18-35-27(29-21)30-26(33)23-5-3-4-6-24(23)28/h3-6,9-12,18,20H,2,7-8,13-17H2,1H3,(H,29,30,33)
• InChIKey: NVLGSAAYOGGCDD-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide?

The IUPAC name of N-[4-[2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide (CID 55706955) is N-[4-[2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide.

What is the SMILES notation for N-[4-[2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide?

The canonical SMILES for N-[4-[2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide is CCOc1ccc(CCC2CCN(C(=O)Cc3csc(NC(=O)c4ccccc4F)n3)CC2)cc1.

What is the InChIKey of N-[4-[2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide?

The InChIKey is NVLGSAAYOGGCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3S/c1-2-34-22-11-9-19(10-12-22)7-8-20-13-15-31(16-14-20)25(32)17-21-18-35-27(29-21)30-26(33)23-5-3-4-6-24(23)28/h3-6,9-12,18,20H,2,7-8,13-17H2,1H3,(H,29,30,33).

What are the key properties of N-[4-[2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide?

N-[4-[2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide has a molecular weight of 495.62 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 55706955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).