N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[(2S)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide

C20H25FN4O2S — CID 42403577

About N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[(2S)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide

N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[(2S)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide (PubChem CID 42403577) has the molecular formula C20H25FN4O2S and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[(2S)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[(2S)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
• PubChem CID: 42403577
• Molecular Formula: C20H25FN4O2S
• Molecular Weight: 404.51 g/mol
• Exact Mass: 404.17
• IUPAC Name: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[(2S)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
• SMILES: Cc1nc(CCNC(=O)C[C@H]2C(=O)NCCN2Cc2ccc(F)cc2)sc1C
• InChI: InChI=1S/C20H25FN4O2S/c1-13-14(2)28-19(24-13)7-8-22-18(26)11-17-20(27)23-9-10-25(17)12-15-3-5-16(21)6-4-15/h3-6,17H,7-12H2,1-2H3,(H,22,26)(H,23,27)/t17-/m0/s1
• InChIKey: ZEMKYPRMBJNFBI-KRWDZBQOSA-N
• XLogP: 1.95
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.51
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[(2S)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide?

The IUPAC name of N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[(2S)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide (CID 42403577) is N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[(2S)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide.

What is the SMILES notation for N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[(2S)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide?

The canonical SMILES for N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[(2S)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide is Cc1nc(CCNC(=O)C[C@H]2C(=O)NCCN2Cc2ccc(F)cc2)sc1C.

What is the InChIKey of N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[(2S)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide?

The InChIKey is ZEMKYPRMBJNFBI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25FN4O2S/c1-13-14(2)28-19(24-13)7-8-22-18(26)11-17-20(27)23-9-10-25(17)12-15-3-5-16(21)6-4-15/h3-6,17H,7-12H2,1-2H3,(H,22,26)(H,23,27)/t17-/m0/s1.

What are the key properties of N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[(2S)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide?

N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[(2S)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide has a molecular weight of 404.51 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[(2S)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide is sourced from PubChem (CID 42403577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).