[4-[5-(chloromethyl)-1,3-thiazol-2-yl]piperazin-1-yl] 2,2-dimethylpropanoate

C13H20ClN3O2S — CID 174435712

IUPAC[4-[5-(chloromethyl)-1,3-thiazol-2-yl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(c2ncc(CCl)s2)CC1
InChIInChI=1S/C13H20ClN3O2S/c1-13(2,3)11(18)19-17-6-4-16(5-7-17)12-15-9-10(8-14)20-12/h9H,4-8H2,1-3H3
InChIKeyFHFZZLBCZJWISG-UHFFFAOYSA-N
MW317.84 g/mol
LogP2.51
Rot. Bonds3

About [4-[5-(chloromethyl)-1,3-thiazol-2-yl]piperazin-1-yl] 2,2-dimethylpropanoate

[4-[5-(chloromethyl)-1,3-thiazol-2-yl]piperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174435712) has the molecular formula C13H20ClN3O2S and a molecular weight of 317.84 g/mol. Its IUPAC name is [4-[5-(chloromethyl)-1,3-thiazol-2-yl]piperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[5-(chloromethyl)-1,3-thiazol-2-yl]piperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID174435712
Molecular FormulaC13H20ClN3O2S
Molecular Weight317.84 g/mol
Exact Mass317.10
IUPAC Name[4-[5-(chloromethyl)-1,3-thiazol-2-yl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(c2ncc(CCl)s2)CC1
InChIInChI=1S/C13H20ClN3O2S/c1-13(2,3)11(18)19-17-6-4-16(5-7-17)12-15-9-10(8-14)20-12/h9H,4-8H2,1-3H3
InChIKeyFHFZZLBCZJWISG-UHFFFAOYSA-N
XLogP2.51
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174550493
[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174933563
ethyl 1-[6-[4-(2,2-dimethylpropanoyloxy)piperazin-1-yl]-3-pyridinyl]cyclopropane-1-carboxylate
CID 174520511
[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methanol
CID 62754344
N-[[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 62753450
[4-(6-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174614441
CID 89017886
CID 89017886
5-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole
CID 20664826
[2-(1-oxo-1,4-thiazinan-4-yl)-1,3-thiazol-5-yl]methanol
CID 62754366
N-(4-fluorophenyl)-2,2-dimethyl-N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]propanamide
CID 59542726
(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methanol
CID 62753317
[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-5-yl]methanol
CID 62754360

Frequently Asked Questions

What is the IUPAC name of [4-[5-(chloromethyl)-1,3-thiazol-2-yl]piperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[5-(chloromethyl)-1,3-thiazol-2-yl]piperazin-1-yl] 2,2-dimethylpropanoate (CID 174435712) is [4-[5-(chloromethyl)-1,3-thiazol-2-yl]piperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[5-(chloromethyl)-1,3-thiazol-2-yl]piperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[5-(chloromethyl)-1,3-thiazol-2-yl]piperazin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCN(c2ncc(CCl)s2)CC1.
What is the InChIKey of [4-[5-(chloromethyl)-1,3-thiazol-2-yl]piperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is FHFZZLBCZJWISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2S/c1-13(2,3)11(18)19-17-6-4-16(5-7-17)12-15-9-10(8-14)20-12/h9H,4-8H2,1-3H3.
What are the key properties of [4-[5-(chloromethyl)-1,3-thiazol-2-yl]piperazin-1-yl] 2,2-dimethylpropanoate?
[4-[5-(chloromethyl)-1,3-thiazol-2-yl]piperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 317.84 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(chloromethyl)-1,3-thiazol-2-yl]piperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174435712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).