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

C22H26BrN7OS — CID 171407847

IUPAC1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea
SMILESCC(C)(c1ccc(Br)cc1)c1csc(NC(=O)NCc2ccnc(N3CCNCC3)n2)n1
InChIInChI=1S/C22H26BrN7OS/c1-22(2,15-3-5-16(23)6-4-15)18-14-32-21(28-18)29-20(31)26-13-17-7-8-25-19(27-17)30-11-9-24-10-12-30/h3-8,14,24H,9-13H2,1-2H3,(H2,26,28,29,31)
InChIKeyQOSVBQMSBVHYRI-UHFFFAOYSA-N
MW516.47 g/mol
LogP3.75
Rot. Bonds6

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

1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea (PubChem CID 171407847) has the molecular formula C22H26BrN7OS and a molecular weight of 516.47 g/mol. Its IUPAC name is 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea
PubChem CID171407847
Molecular FormulaC22H26BrN7OS
Molecular Weight516.47 g/mol
Exact Mass515.11
IUPAC Name1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea
SMILESCC(C)(c1ccc(Br)cc1)c1csc(NC(=O)NCc2ccnc(N3CCNCC3)n2)n1
InChIInChI=1S/C22H26BrN7OS/c1-22(2,15-3-5-16(23)6-4-15)18-14-32-21(28-18)29-20(31)26-13-17-7-8-25-19(27-17)30-11-9-24-10-12-30/h3-8,14,24H,9-13H2,1-2H3,(H2,26,28,29,31)
InChIKeyQOSVBQMSBVHYRI-UHFFFAOYSA-N
XLogP3.75
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-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-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea?
The IUPAC name of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea (CID 171407847) is 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea.
What is the SMILES notation for 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea?
The canonical SMILES for 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea is CC(C)(c1ccc(Br)cc1)c1csc(NC(=O)NCc2ccnc(N3CCNCC3)n2)n1.
What is the InChIKey of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea?
The InChIKey is QOSVBQMSBVHYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN7OS/c1-22(2,15-3-5-16(23)6-4-15)18-14-32-21(28-18)29-20(31)26-13-17-7-8-25-19(27-17)30-11-9-24-10-12-30/h3-8,14,24H,9-13H2,1-2H3,(H2,26,28,29,31).
What are the key properties of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea?
1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea has a molecular weight of 516.47 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea is sourced from PubChem (CID 171407847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).