1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2S)-2-[[(5S)-3-oxo-5-(1-phenylethyl)piperazin-1-yl]methyl]cyclohexyl]urea

C26H35N5O3S — CID 10174430

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

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2S)-2-[[(5S)-3-oxo-5-(1-phenylethyl)piperazin-1-yl]methyl]cyclohexyl]urea (PubChem CID 10174430) has the molecular formula C26H35N5O3S and a molecular weight of 497.67 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2S)-2-[[(5S)-3-oxo-5-(1-phenylethyl)piperazin-1-yl]methyl]cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2S)-2-[[(5S)-3-oxo-5-(1-phenylethyl)piperazin-1-yl]methyl]cyclohexyl]urea
• PubChem CID: 10174430
• Molecular Formula: C26H35N5O3S
• Molecular Weight: 497.67 g/mol
• Exact Mass: 497.25
• IUPAC Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2S)-2-[[(5S)-3-oxo-5-(1-phenylethyl)piperazin-1-yl]methyl]cyclohexyl]urea
• SMILES: CC(=O)c1sc(NC(=O)N[C@@H]2CCCCC2CN2CC(=O)N[C@@H](C(C)c3ccccc3)C2)nc1C
• InChI: InChI=1S/C26H35N5O3S/c1-16(19-9-5-4-6-10-19)22-14-31(15-23(33)28-22)13-20-11-7-8-12-21(20)29-25(34)30-26-27-17(2)24(35-26)18(3)32/h4-6,9-10,16,20-22H,7-8,11-15H2,1-3H3,(H,28,33)(H2,27,29,30,34)/t16?,20?,21-,22-/m1/s1
• InChIKey: HRWQQNJGGBAJCF-NIEVQPDJSA-N
• XLogP: 3.94
• TPSA: 103.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.67
LogP ≤ 5	3.94
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-[[(5S)-3-oxo-5-(1-phenylethyl)piperazin-1-yl]methyl]cyclohexyl]urea?

The IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2S)-2-[[(5S)-3-oxo-5-(1-phenylethyl)piperazin-1-yl]methyl]cyclohexyl]urea (CID 10174430) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2S)-2-[[(5S)-3-oxo-5-(1-phenylethyl)piperazin-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-[[(5S)-3-oxo-5-(1-phenylethyl)piperazin-1-yl]methyl]cyclohexyl]urea?

The canonical SMILES for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2S)-2-[[(5S)-3-oxo-5-(1-phenylethyl)piperazin-1-yl]methyl]cyclohexyl]urea is CC(=O)c1sc(NC(=O)N[C@@H]2CCCCC2CN2CC(=O)N[C@@H](C(C)c3ccccc3)C2)nc1C.

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

The InChIKey is HRWQQNJGGBAJCF-NIEVQPDJSA-N. The full InChI is InChI=1S/C26H35N5O3S/c1-16(19-9-5-4-6-10-19)22-14-31(15-23(33)28-22)13-20-11-7-8-12-21(20)29-25(34)30-26-27-17(2)24(35-26)18(3)32/h4-6,9-10,16,20-22H,7-8,11-15H2,1-3H3,(H,28,33)(H2,27,29,30,34)/t16?,20?,21-,22-/m1/s1.

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

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2S)-2-[[(5S)-3-oxo-5-(1-phenylethyl)piperazin-1-yl]methyl]cyclohexyl]urea has a molecular weight of 497.67 g/mol, XLogP of 3.94, 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-[[(5S)-3-oxo-5-(1-phenylethyl)piperazin-1-yl]methyl]cyclohexyl]urea is sourced from PubChem (CID 10174430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).