1-(4-cyanophenyl)-3-[[3-(2-cyclopentylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea

C21H19N5OS — CID 155532816

IUPAC1-(4-cyanophenyl)-3-[[3-(2-cyclopentylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea
SMILESN#Cc1ccc(NC(=O)NCc2cnc3scc(C#CC4CCCC4)n23)cc1
InChIInChI=1S/C21H19N5OS/c22-11-16-5-8-17(9-6-16)25-20(27)23-12-19-13-24-21-26(19)18(14-28-21)10-7-15-3-1-2-4-15/h5-6,8-9,13-15H,1-4,12H2,(H2,23,25,27)
InChIKeyJDIRUPIHUUHAKK-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.13
Rot. Bonds3

About 1-(4-cyanophenyl)-3-[[3-(2-cyclopentylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea

1-(4-cyanophenyl)-3-[[3-(2-cyclopentylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea (PubChem CID 155532816) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[[3-(2-cyclopentylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[[3-(2-cyclopentylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea
PubChem CID155532816
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name1-(4-cyanophenyl)-3-[[3-(2-cyclopentylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea
SMILESN#Cc1ccc(NC(=O)NCc2cnc3scc(C#CC4CCCC4)n23)cc1
InChIInChI=1S/C21H19N5OS/c22-11-16-5-8-17(9-6-16)25-20(27)23-12-19-13-24-21-26(19)18(14-28-21)10-7-15-3-1-2-4-15/h5-6,8-9,13-15H,1-4,12H2,(H2,23,25,27)
InChIKeyJDIRUPIHUUHAKK-UHFFFAOYSA-N
XLogP4.13
TPSA82.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(4-cyanophenyl)-3-[[3-(2-cyclopentylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]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

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[[3-(2-cyclopentylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[[3-(2-cyclopentylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea (CID 155532816) is 1-(4-cyanophenyl)-3-[[3-(2-cyclopentylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[[3-(2-cyclopentylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[[3-(2-cyclopentylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea is N#Cc1ccc(NC(=O)NCc2cnc3scc(C#CC4CCCC4)n23)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[[3-(2-cyclopentylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea?
The InChIKey is JDIRUPIHUUHAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c22-11-16-5-8-17(9-6-16)25-20(27)23-12-19-13-24-21-26(19)18(14-28-21)10-7-15-3-1-2-4-15/h5-6,8-9,13-15H,1-4,12H2,(H2,23,25,27).
What are the key properties of 1-(4-cyanophenyl)-3-[[3-(2-cyclopentylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea?
1-(4-cyanophenyl)-3-[[3-(2-cyclopentylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea has a molecular weight of 389.48 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[[3-(2-cyclopentylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea is sourced from PubChem (CID 155532816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).