4-(chloromethyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole

C15H17ClFN3S — CID 43320431

IUPAC4-(chloromethyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole
SMILESFc1ccc(N2CCN(Cc3nc(CCl)cs3)CC2)cc1
InChIInChI=1S/C15H17ClFN3S/c16-9-13-11-21-15(18-13)10-19-5-7-20(8-6-19)14-3-1-12(17)2-4-14/h1-4,11H,5-10H2
InChIKeyYTSMOCDOEOAJRC-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.34
Rot. Bonds4

About 4-(chloromethyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole

4-(chloromethyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole (PubChem CID 43320431) has the molecular formula C15H17ClFN3S and a molecular weight of 325.84 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole
PubChem CID43320431
Molecular FormulaC15H17ClFN3S
Molecular Weight325.84 g/mol
Exact Mass325.08
IUPAC Name4-(chloromethyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole
SMILESFc1ccc(N2CCN(Cc3nc(CCl)cs3)CC2)cc1
InChIInChI=1S/C15H17ClFN3S/c16-9-13-11-21-15(18-13)10-19-5-7-20(8-6-19)14-3-1-12(17)2-4-14/h1-4,11H,5-10H2
InChIKeyYTSMOCDOEOAJRC-UHFFFAOYSA-N
XLogP3.34
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole 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 4-(chloromethyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole (CID 43320431) is 4-(chloromethyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole is Fc1ccc(N2CCN(Cc3nc(CCl)cs3)CC2)cc1.
What is the InChIKey of 4-(chloromethyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole?
The InChIKey is YTSMOCDOEOAJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3S/c16-9-13-11-21-15(18-13)10-19-5-7-20(8-6-19)14-3-1-12(17)2-4-14/h1-4,11H,5-10H2.
What are the key properties of 4-(chloromethyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole?
4-(chloromethyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole has a molecular weight of 325.84 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 43320431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).