1-[4-[2-(4-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]urea

C22H26FN7OS — CID 171407386

IUPAC1-[4-[2-(4-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]urea
SMILESCC(C)(c1ccc(F)cc1)c1csc(NC(=O)NCc2cnc(N3CCNCC3)nc2)n1
InChIInChI=1S/C22H26FN7OS/c1-22(2,16-3-5-17(23)6-4-16)18-14-32-21(28-18)29-20(31)27-13-15-11-25-19(26-12-15)30-9-7-24-8-10-30/h3-6,11-12,14,24H,7-10,13H2,1-2H3,(H2,27,28,29,31)
InChIKeyCRYYDQBSHUFRBM-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.13
Rot. Bonds6

About 1-[4-[2-(4-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]urea

1-[4-[2-(4-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]urea (PubChem CID 171407386) has the molecular formula C22H26FN7OS and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-[4-[2-(4-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]urea.

Molecular Properties

Compound Name1-[4-[2-(4-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]urea
PubChem CID171407386
Molecular FormulaC22H26FN7OS
Molecular Weight455.56 g/mol
Exact Mass455.19
IUPAC Name1-[4-[2-(4-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]urea
SMILESCC(C)(c1ccc(F)cc1)c1csc(NC(=O)NCc2cnc(N3CCNCC3)nc2)n1
InChIInChI=1S/C22H26FN7OS/c1-22(2,16-3-5-17(23)6-4-16)18-14-32-21(28-18)29-20(31)27-13-15-11-25-19(26-12-15)30-9-7-24-8-10-30/h3-6,11-12,14,24H,7-10,13H2,1-2H3,(H2,27,28,29,31)
InChIKeyCRYYDQBSHUFRBM-UHFFFAOYSA-N
XLogP3.13
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[2-(4-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-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

Related Compounds

N4-isobutyl-N2-((2-phenylthiazol-4-yl)methyl)pyrimidine-2,4-diamine
CID 71304818
1-[2-(2-{[2-(Dimethylamino)ethyl]amino}-6-{2-[(1-Methylethyl)amino]-1,3-Thiazol-5-Yl}pyrimidin-4-Yl)benzyl]-3-Ethylurea
CID 46864262
3-[4-(Pyridin-2-yl)-1,3-thiazol-2-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 21928417
N-{3-[4-(4-methyl-2-methylamino-thiazol-5-yl)-pyrimidin-2-ylamino]-benzyl}-acetamide
CID 10361685
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 145979645
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(4-piperidin-4-ylphenyl)pyrimidin-2-amine
CID 145989991
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 145991173
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 145991893
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 155546230
N-{4-[2-(2-pyrimidinylamino)-1,3-thiazol-4-yl]phenyl}acetamide
CID 972289
1-Phenethyl-3-[4-(4-pyridyl)thiazol-2-yl]urea
CID 482056
N-(4-phenyl-1,3-thiazol-2-yl)-2-pyrimidinamine
CID 767548

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]urea?
The IUPAC name of 1-[4-[2-(4-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]urea (CID 171407386) is 1-[4-[2-(4-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]urea.
What is the SMILES notation for 1-[4-[2-(4-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]urea?
The canonical SMILES for 1-[4-[2-(4-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]urea is CC(C)(c1ccc(F)cc1)c1csc(NC(=O)NCc2cnc(N3CCNCC3)nc2)n1.
What is the InChIKey of 1-[4-[2-(4-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]urea?
The InChIKey is CRYYDQBSHUFRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7OS/c1-22(2,16-3-5-17(23)6-4-16)18-14-32-21(28-18)29-20(31)27-13-15-11-25-19(26-12-15)30-9-7-24-8-10-30/h3-6,11-12,14,24H,7-10,13H2,1-2H3,(H2,27,28,29,31).
What are the key properties of 1-[4-[2-(4-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]urea?
1-[4-[2-(4-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]urea has a molecular weight of 455.56 g/mol, XLogP of 3.13, 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-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-5-yl)methyl]urea is sourced from PubChem (CID 171407386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).