2-[4-[2-(bromomethyl)-5-chlorophenyl]piperazin-1-yl]-1,3-thiazole

C14H15BrClN3S — CID 107079219

IUPAC2-[4-[2-(bromomethyl)-5-chlorophenyl]piperazin-1-yl]-1,3-thiazole
SMILESClc1ccc(CBr)c(N2CCN(c3nccs3)CC2)c1
InChIInChI=1S/C14H15BrClN3S/c15-10-11-1-2-12(16)9-13(11)18-4-6-19(7-5-18)14-17-3-8-20-14/h1-3,8-9H,4-7,10H2
InChIKeyQHPBQOGJTPNCCP-UHFFFAOYSA-N
MW372.72 g/mol
LogP4.02
Rot. Bonds3

About 2-[4-[2-(bromomethyl)-5-chlorophenyl]piperazin-1-yl]-1,3-thiazole

2-[4-[2-(bromomethyl)-5-chlorophenyl]piperazin-1-yl]-1,3-thiazole (PubChem CID 107079219) has the molecular formula C14H15BrClN3S and a molecular weight of 372.72 g/mol. Its IUPAC name is 2-[4-[2-(bromomethyl)-5-chlorophenyl]piperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[2-(bromomethyl)-5-chlorophenyl]piperazin-1-yl]-1,3-thiazole
PubChem CID107079219
Molecular FormulaC14H15BrClN3S
Molecular Weight372.72 g/mol
Exact Mass370.99
IUPAC Name2-[4-[2-(bromomethyl)-5-chlorophenyl]piperazin-1-yl]-1,3-thiazole
SMILESClc1ccc(CBr)c(N2CCN(c3nccs3)CC2)c1
InChIInChI=1S/C14H15BrClN3S/c15-10-11-1-2-12(16)9-13(11)18-4-6-19(7-5-18)14-17-3-8-20-14/h1-3,8-9H,4-7,10H2
InChIKeyQHPBQOGJTPNCCP-UHFFFAOYSA-N
XLogP4.02
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.72
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]ethanamine
CID 63783031
N-[(2,4-dichlorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 134042609
[5-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]methanamine
CID 114889471
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1,3-thiazole
CID 78805879
2-[4-[4-(chloromethyl)-3-pyridinyl]piperazin-1-yl]-1,3-thiazole
CID 105067252
[2-bromo-3-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]methanamine
CID 107532169
(1R)-1-[3-chloro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]ethanamine
CID 63368236
2-[4-(2-bromoethyl)piperazin-1-yl]-1,3-thiazole
CID 61288747
[3-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]methanol
CID 43121061
4-[2-(bromomethyl)-5-chlorophenyl]-1,2-dimethylpiperazine
CID 107083518
1-[2-(bromomethyl)-5-chlorophenyl]-4,4-dimethylazepane
CID 107084125
ethane;2-pyrrolidin-1-yl-1,3-thiazole
CID 176952882

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(bromomethyl)-5-chlorophenyl]piperazin-1-yl]-1,3-thiazole?
The IUPAC name of 2-[4-[2-(bromomethyl)-5-chlorophenyl]piperazin-1-yl]-1,3-thiazole (CID 107079219) is 2-[4-[2-(bromomethyl)-5-chlorophenyl]piperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[4-[2-(bromomethyl)-5-chlorophenyl]piperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-[2-(bromomethyl)-5-chlorophenyl]piperazin-1-yl]-1,3-thiazole is Clc1ccc(CBr)c(N2CCN(c3nccs3)CC2)c1.
What is the InChIKey of 2-[4-[2-(bromomethyl)-5-chlorophenyl]piperazin-1-yl]-1,3-thiazole?
The InChIKey is QHPBQOGJTPNCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClN3S/c15-10-11-1-2-12(16)9-13(11)18-4-6-19(7-5-18)14-17-3-8-20-14/h1-3,8-9H,4-7,10H2.
What are the key properties of 2-[4-[2-(bromomethyl)-5-chlorophenyl]piperazin-1-yl]-1,3-thiazole?
2-[4-[2-(bromomethyl)-5-chlorophenyl]piperazin-1-yl]-1,3-thiazole has a molecular weight of 372.72 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(bromomethyl)-5-chlorophenyl]piperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 107079219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).