(2S)-3-cyclohexyl-2-[4-(2-fluoro-4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

C23H29FN4O4S2 — CID 25072138

About (2S)-3-cyclohexyl-2-[4-(2-fluoro-4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

(2S)-3-cyclohexyl-2-[4-(2-fluoro-4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 25072138) has the molecular formula C23H29FN4O4S2 and a molecular weight of 508.64 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[4-(2-fluoro-4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-3-cyclohexyl-2-[4-(2-fluoro-4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• PubChem CID: 25072138
• Molecular Formula: C23H29FN4O4S2
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.16
• IUPAC Name: (2S)-3-cyclohexyl-2-[4-(2-fluoro-4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• SMILES: Cc1ccc(S(=O)(=O)N2CCN([C@@H](CC3CCCCC3)C(=O)Nc3nccs3)C(=O)C2)c(F)c1
• InChI: InChI=1S/C23H29FN4O4S2/c1-16-7-8-20(18(24)13-16)34(31,32)27-10-11-28(21(29)15-27)19(14-17-5-3-2-4-6-17)22(30)26-23-25-9-12-33-23/h7-9,12-13,17,19H,2-6,10-11,14-15H2,1H3,(H,25,26,30)/t19-/m0/s1
• InChIKey: MJTSDOZZWDUAHG-IBGZPJMESA-N
• XLogP: 3.40
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[4-(2-fluoro-4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?

The IUPAC name of (2S)-3-cyclohexyl-2-[4-(2-fluoro-4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 25072138) is (2S)-3-cyclohexyl-2-[4-(2-fluoro-4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide.

What is the SMILES notation for (2S)-3-cyclohexyl-2-[4-(2-fluoro-4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?

The canonical SMILES for (2S)-3-cyclohexyl-2-[4-(2-fluoro-4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide is Cc1ccc(S(=O)(=O)N2CCN([C@@H](CC3CCCCC3)C(=O)Nc3nccs3)C(=O)C2)c(F)c1.

What is the InChIKey of (2S)-3-cyclohexyl-2-[4-(2-fluoro-4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?

The InChIKey is MJTSDOZZWDUAHG-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29FN4O4S2/c1-16-7-8-20(18(24)13-16)34(31,32)27-10-11-28(21(29)15-27)19(14-17-5-3-2-4-6-17)22(30)26-23-25-9-12-33-23/h7-9,12-13,17,19H,2-6,10-11,14-15H2,1H3,(H,25,26,30)/t19-/m0/s1.

What are the key properties of (2S)-3-cyclohexyl-2-[4-(2-fluoro-4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?

(2S)-3-cyclohexyl-2-[4-(2-fluoro-4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 508.64 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-cyclohexyl-2-[4-(2-fluoro-4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 25072138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).