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

C25H31N5OS — CID 171407737

IUPAC1-[4-[2-(4-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea
SMILESCc1ccc(C(C)(C)c2csc(NC(=O)NCc3ccc(N4CCNCC4)cc3)n2)cc1
InChIInChI=1S/C25H31N5OS/c1-18-4-8-20(9-5-18)25(2,3)22-17-32-24(28-22)29-23(31)27-16-19-6-10-21(11-7-19)30-14-12-26-13-15-30/h4-11,17,26H,12-16H2,1-3H3,(H2,27,28,29,31)
InChIKeyNXNVOZQPZBQZQY-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.51
Rot. Bonds6

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

1-[4-[2-(4-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea (PubChem CID 171407737) has the molecular formula C25H31N5OS and a molecular weight of 449.62 g/mol. Its IUPAC name is 1-[4-[2-(4-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-[2-(4-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea
PubChem CID171407737
Molecular FormulaC25H31N5OS
Molecular Weight449.62 g/mol
Exact Mass449.22
IUPAC Name1-[4-[2-(4-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea
SMILESCc1ccc(C(C)(C)c2csc(NC(=O)NCc3ccc(N4CCNCC4)cc3)n2)cc1
InChIInChI=1S/C25H31N5OS/c1-18-4-8-20(9-5-18)25(2,3)22-17-32-24(28-22)29-23(31)27-16-19-6-10-21(11-7-19)30-14-12-26-13-15-30/h4-11,17,26H,12-16H2,1-3H3,(H2,27,28,29,31)
InChIKeyNXNVOZQPZBQZQY-UHFFFAOYSA-N
XLogP4.51
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.51
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-methylphenyl)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

1-Methyl-1-[4-methyl-5-(methylsulfamoyl)thiazol-2-yl]-3-(4-phenylphenyl)urea
CID 491975
[2-(4-Methylanilino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 1096815
4-phenyl-N-(4-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)butyl)thiazol-2-amine
CID 11633992
4-{4-[4-(4-Phenyl-piperazin-1-yl)-butyl]-phenyl}-thiazol-2-ylamine
CID 14211445
4-(4-(2-(4-(1-Naphthyl)piperazinyl)ethyl)phenyl)-2-methylaminothiazole
CID 14727008
N-[4-[2-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 21915171
4-(2,3-dihydroindol-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 71657335
4-(3,4-dihydro-2H-quinolin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 71657336
4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(6-methyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 89423092
2-N,2-N-dimethyl-6-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]pyridine-2,6-diamine
CID 89423176
N-(4-methyl-1,3-thiazol-2-yl)-4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxamide
CID 145486036
N-benzyl-1-({2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}carbonyl)piperidine-4-carboxamide
CID 1096819

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea?
The IUPAC name of 1-[4-[2-(4-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea (CID 171407737) is 1-[4-[2-(4-methylphenyl)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-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea?
The canonical SMILES for 1-[4-[2-(4-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea is Cc1ccc(C(C)(C)c2csc(NC(=O)NCc3ccc(N4CCNCC4)cc3)n2)cc1.
What is the InChIKey of 1-[4-[2-(4-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea?
The InChIKey is NXNVOZQPZBQZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5OS/c1-18-4-8-20(9-5-18)25(2,3)22-17-32-24(28-22)29-23(31)27-16-19-6-10-21(11-7-19)30-14-12-26-13-15-30/h4-11,17,26H,12-16H2,1-3H3,(H2,27,28,29,31).
What are the key properties of 1-[4-[2-(4-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea?
1-[4-[2-(4-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea has a molecular weight of 449.62 g/mol, XLogP of 4.51, 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-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea is sourced from PubChem (CID 171407737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).