1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2S)-2-[[(3R)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]urea

C25H32FN5O3S — CID 10239193

About 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2S)-2-[[(3R)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]urea

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2S)-2-[[(3R)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]urea (PubChem CID 10239193) has the molecular formula C25H32FN5O3S and a molecular weight of 501.63 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2S)-2-[[(3R)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2S)-2-[[(3R)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]urea
• PubChem CID: 10239193
• Molecular Formula: C25H32FN5O3S
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.22
• IUPAC Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2S)-2-[[(3R)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]urea
• SMILES: CC(=O)c1sc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CC(=O)N[C@H](Cc3ccc(F)cc3)C2)nc1C
• InChI: InChI=1S/C25H32FN5O3S/c1-15-23(16(2)32)35-25(27-15)30-24(34)29-21-6-4-3-5-18(21)12-31-13-20(28-22(33)14-31)11-17-7-9-19(26)10-8-17/h7-10,18,20-21H,3-6,11-14H2,1-2H3,(H,28,33)(H2,27,29,30,34)/t18-,20+,21+/m0/s1
• InChIKey: CYGYALAMAYCCLT-CEWLAPEOSA-N
• XLogP: 3.52
• TPSA: 103.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2S)-2-[[(3R)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]urea?

The IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2S)-2-[[(3R)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]urea (CID 10239193) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2S)-2-[[(3R)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]urea.

What is the SMILES notation for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2S)-2-[[(3R)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]urea?

The canonical SMILES for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2S)-2-[[(3R)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]urea is CC(=O)c1sc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CC(=O)N[C@H](Cc3ccc(F)cc3)C2)nc1C.

What is the InChIKey of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2S)-2-[[(3R)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]urea?

The InChIKey is CYGYALAMAYCCLT-CEWLAPEOSA-N. The full InChI is InChI=1S/C25H32FN5O3S/c1-15-23(16(2)32)35-25(27-15)30-24(34)29-21-6-4-3-5-18(21)12-31-13-20(28-22(33)14-31)11-17-7-9-19(26)10-8-17/h7-10,18,20-21H,3-6,11-14H2,1-2H3,(H,28,33)(H2,27,29,30,34)/t18-,20+,21+/m0/s1.

What are the key properties of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2S)-2-[[(3R)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]urea?

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2S)-2-[[(3R)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]urea has a molecular weight of 501.63 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2S)-2-[[(3R)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]urea is sourced from PubChem (CID 10239193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).