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

C24H28FN5OS — CID 171407616

IUPAC1-[4-[2-(4-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea
SMILESCC(C)(c1ccc(F)cc1)c1csc(NC(=O)NCc2ccc(N3CCNCC3)cc2)n1
InChIInChI=1S/C24H28FN5OS/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)
InChIKeyQIZFQFXFFAJPJQ-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.34
Rot. Bonds6

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

1-[4-[2-(4-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea (PubChem CID 171407616) has the molecular formula C24H28FN5OS and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-[4-[2-(4-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-[2-(4-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea
PubChem CID171407616
Molecular FormulaC24H28FN5OS
Molecular Weight453.59 g/mol
Exact Mass453.20
IUPAC Name1-[4-[2-(4-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea
SMILESCC(C)(c1ccc(F)cc1)c1csc(NC(=O)NCc2ccc(N3CCNCC3)cc2)n1
InChIInChI=1S/C24H28FN5OS/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)
InChIKeyQIZFQFXFFAJPJQ-UHFFFAOYSA-N
XLogP4.34
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-1-[4-methyl-5-(methylsulfamoyl)thiazol-2-yl]-3-(4-phenylphenyl)urea
CID 491975
1-[4-(3,4-Difluorophenyl)-1,3-thiazol-2-yl]-3-phenylurea
CID 2810741
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(4-methyl-thiazol-2-yl)-urea
CID 11442162
4-phenyl-N-(4-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)butyl)thiazol-2-amine
CID 11633992
N-[4-[2-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 21915171
4-(6-fluoroindolin-1-yl)-N-(4-methylthiazol-2-yl)piperidine-1-carboxamide
CID 71657232
4-(3,4-dihydro-2H-quinolin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 71657336
4-(6-fluoro-2,3-dihydroindol-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 71657443
4-(6-fluoroindolin-1-yl)-N-(4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)piperidine-1-carboxamide
CID 71657445
1-[1-(3-Fluorophenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 87405115
1-[(1R)-1-(3-fluorophenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 89421099
N-(4-methyl-1,3-thiazol-2-yl)-4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxamide
CID 145486036

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea?
The IUPAC name of 1-[4-[2-(4-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea (CID 171407616) is 1-[4-[2-(4-fluorophenyl)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-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea?
The canonical SMILES for 1-[4-[2-(4-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea is CC(C)(c1ccc(F)cc1)c1csc(NC(=O)NCc2ccc(N3CCNCC3)cc2)n1.
What is the InChIKey of 1-[4-[2-(4-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea?
The InChIKey is QIZFQFXFFAJPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5OS/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-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea?
1-[4-[2-(4-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea has a molecular weight of 453.59 g/mol, XLogP of 4.34, 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-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea is sourced from PubChem (CID 171407616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).