1-(4-chlorophenyl)-3-[(2R)-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea

C26H31ClN6O2S — CID 58857987

About 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea

1-(4-chlorophenyl)-3-[(2R)-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea (PubChem CID 58857987) has the molecular formula C26H31ClN6O2S and a molecular weight of 527.09 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
• PubChem CID: 58857987
• Molecular Formula: C26H31ClN6O2S
• Molecular Weight: 527.09 g/mol
• Exact Mass: 526.19
• IUPAC Name: 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
• SMILES: C/N=c1\scc(CN2CCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)Nc3ccc(Cl)cc3)CC2)n1C
• InChI: InChI=1S/C26H31ClN6O2S/c1-28-26-31(2)22(18-36-26)17-32-12-14-33(15-13-32)24(34)23(16-19-6-4-3-5-7-19)30-25(35)29-21-10-8-20(27)9-11-21/h3-11,18,23H,12-17H2,1-2H3,(H2,29,30,35)/b28-26-/t23-/m1/s1
• InChIKey: MGYISYBDEWPKOR-WNMDNWPKSA-N
• XLogP: 3.35
• TPSA: 81.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.09
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea?

The IUPAC name of 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea (CID 58857987) is 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea.

What is the SMILES notation for 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea?

The canonical SMILES for 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea is C/N=c1\scc(CN2CCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)Nc3ccc(Cl)cc3)CC2)n1C.

What is the InChIKey of 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea?

The InChIKey is MGYISYBDEWPKOR-WNMDNWPKSA-N. The full InChI is InChI=1S/C26H31ClN6O2S/c1-28-26-31(2)22(18-36-26)17-32-12-14-33(15-13-32)24(34)23(16-19-6-4-3-5-7-19)30-25(35)29-21-10-8-20(27)9-11-21/h3-11,18,23H,12-17H2,1-2H3,(H2,29,30,35)/b28-26-/t23-/m1/s1.

What are the key properties of 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea?

1-(4-chlorophenyl)-3-[(2R)-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea has a molecular weight of 527.09 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea is sourced from PubChem (CID 58857987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).