1-[4-[2-(4-chlorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea

C24H28ClN5OS — CID 171407570

IUPAC1-[4-[2-(4-chlorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea
SMILESCC(C)(c1ccc(Cl)cc1)c1csc(NC(=O)NCc2ccc(N3CCNCC3)cc2)n1
InChIInChI=1S/C24H28ClN5OS/c1-24(2,18-5-7-19(25)8-6-18)21-16-32-23(28-21)29-22(31)27-15-17-3-9-20(10-4-17)30-13-11-26-12-14-30/h3-10,16,26H,11-15H2,1-2H3,(H2,27,28,29,31)
InChIKeyPTNOBHRJTPOSJV-UHFFFAOYSA-N
MW470.04 g/mol
LogP4.85
Rot. Bonds6

About 1-[4-[2-(4-chlorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea

1-[4-[2-(4-chlorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea (PubChem CID 171407570) has the molecular formula C24H28ClN5OS and a molecular weight of 470.04 g/mol. Its IUPAC name is 1-[4-[2-(4-chlorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-[2-(4-chlorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea
PubChem CID171407570
Molecular FormulaC24H28ClN5OS
Molecular Weight470.04 g/mol
Exact Mass469.17
IUPAC Name1-[4-[2-(4-chlorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea
SMILESCC(C)(c1ccc(Cl)cc1)c1csc(NC(=O)NCc2ccc(N3CCNCC3)cc2)n1
InChIInChI=1S/C24H28ClN5OS/c1-24(2,18-5-7-19(25)8-6-18)21-16-32-23(28-21)29-22(31)27-15-17-3-9-20(10-4-17)30-13-11-26-12-14-30/h3-10,16,26H,11-15H2,1-2H3,(H2,27,28,29,31)
InChIKeyPTNOBHRJTPOSJV-UHFFFAOYSA-N
XLogP4.85
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.04
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-[4-[2-(4-chlorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-(4-Chlorophenyl)-2-thiazolyl)-N'-phenylurea
CID 897193
1-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]-4-phenylpiperazine
CID 1241189
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone
CID 4121858
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(4-chlorophenyl)ethyl]urea
CID 164622153
US20230293517, Example 3.8
CID 162688117
US20230293517, Example 5.5
CID 162688390
US20230293517, Example 3.6
CID 162688418
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N'-cyclohexylurea
CID 898415
N-(3-chlorophenyl)-N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]urea
CID 1358512
1-[4-[(Dimethylamino)methyl]-1,3-thiazol-2-yl]-3-(2-phenylphenyl)urea
CID 46942713
1-[4-[Amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2,6-dimethylphenyl)urea
CID 46942793
1-[4-[Amino(phenyl)methyl]-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)urea
CID 46942828

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chlorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea?
The IUPAC name of 1-[4-[2-(4-chlorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea (CID 171407570) is 1-[4-[2-(4-chlorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea.
What is the SMILES notation for 1-[4-[2-(4-chlorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea?
The canonical SMILES for 1-[4-[2-(4-chlorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea is CC(C)(c1ccc(Cl)cc1)c1csc(NC(=O)NCc2ccc(N3CCNCC3)cc2)n1.
What is the InChIKey of 1-[4-[2-(4-chlorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea?
The InChIKey is PTNOBHRJTPOSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5OS/c1-24(2,18-5-7-19(25)8-6-18)21-16-32-23(28-21)29-22(31)27-15-17-3-9-20(10-4-17)30-13-11-26-12-14-30/h3-10,16,26H,11-15H2,1-2H3,(H2,27,28,29,31).
What are the key properties of 1-[4-[2-(4-chlorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea?
1-[4-[2-(4-chlorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea has a molecular weight of 470.04 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-chlorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea is sourced from PubChem (CID 171407570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).