2-[4-(4-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-4-(chloromethyl)-1,3-thiazole

C13H13Cl2FN4S — CID 20622938

IUPAC2-[4-(4-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-4-(chloromethyl)-1,3-thiazole
SMILESFc1cnc(N2CCN(c3nc(CCl)cs3)CC2)cc1Cl
InChIInChI=1S/C13H13Cl2FN4S/c14-6-9-8-21-13(18-9)20-3-1-19(2-4-20)12-5-10(15)11(16)7-17-12/h5,7-8H,1-4,6H2
InChIKeyFVXBFGFHXSFVCU-UHFFFAOYSA-N
MW347.25 g/mol
LogP3.40
Rot. Bonds3

About 2-[4-(4-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-4-(chloromethyl)-1,3-thiazole

2-[4-(4-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-4-(chloromethyl)-1,3-thiazole (PubChem CID 20622938) has the molecular formula C13H13Cl2FN4S and a molecular weight of 347.25 g/mol. Its IUPAC name is 2-[4-(4-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(4-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-4-(chloromethyl)-1,3-thiazole
PubChem CID20622938
Molecular FormulaC13H13Cl2FN4S
Molecular Weight347.25 g/mol
Exact Mass346.02
IUPAC Name2-[4-(4-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-4-(chloromethyl)-1,3-thiazole
SMILESFc1cnc(N2CCN(c3nc(CCl)cs3)CC2)cc1Cl
InChIInChI=1S/C13H13Cl2FN4S/c14-6-9-8-21-13(18-9)20-3-1-19(2-4-20)12-5-10(15)11(16)7-17-12/h5,7-8H,1-4,6H2
InChIKeyFVXBFGFHXSFVCU-UHFFFAOYSA-N
XLogP3.40
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-thiazole
CID 2773803
4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
CID 158803514
4-chloro-5-fluoro-2-(4-iodo-5-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine
CID 156572269
4-(chloromethyl)-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole
CID 63635882
4-[4-[(3-chloro-2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]morpholine
CID 91322921
4-[(3,5-dichlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-(2,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-[(3,5-difluorophenyl)methyl]-1,3-thiazole
CID 161115019
4-(chloromethyl)-2-(3-methylpiperidin-1-yl)-1,3-thiazole
CID 43532074
2-[4-(chloromethyl)piperidin-1-yl]-4-ethyl-1,3-thiazole
CID 63389754
4-(chloromethyl)-2-(3,4-dimethoxypyrrolidin-1-yl)-1,3-thiazole
CID 103536912
4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,2-dimethylmorpholine
CID 43593146
4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole
CID 87571753
4-(chloromethyl)-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-thiazole
CID 130964274

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-[4-(4-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-4-(chloromethyl)-1,3-thiazole (CID 20622938) is 2-[4-(4-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[4-(4-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-[4-(4-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-4-(chloromethyl)-1,3-thiazole is Fc1cnc(N2CCN(c3nc(CCl)cs3)CC2)cc1Cl.
What is the InChIKey of 2-[4-(4-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-4-(chloromethyl)-1,3-thiazole?
The InChIKey is FVXBFGFHXSFVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2FN4S/c14-6-9-8-21-13(18-9)20-3-1-19(2-4-20)12-5-10(15)11(16)7-17-12/h5,7-8H,1-4,6H2.
What are the key properties of 2-[4-(4-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-4-(chloromethyl)-1,3-thiazole?
2-[4-(4-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-4-(chloromethyl)-1,3-thiazole has a molecular weight of 347.25 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 20622938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).