(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl 2,2-dimethylpropanoate

C13H21N3O2S — CID 174585366

IUPAC(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1csc(N2CCNCC2)n1
InChIInChI=1S/C13H21N3O2S/c1-13(2,3)11(17)18-8-10-9-19-12(15-10)16-6-4-14-5-7-16/h9,14H,4-8H2,1-3H3
InChIKeyWIDJQWAHOSCXTP-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.64
Rot. Bonds3

About (2-piperazin-1-yl-1,3-thiazol-4-yl)methyl 2,2-dimethylpropanoate

(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl 2,2-dimethylpropanoate (PubChem CID 174585366) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is (2-piperazin-1-yl-1,3-thiazol-4-yl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl 2,2-dimethylpropanoate
PubChem CID174585366
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1csc(N2CCNCC2)n1
InChIInChI=1S/C13H21N3O2S/c1-13(2,3)11(17)18-8-10-9-19-12(15-10)16-6-4-14-5-7-16/h9,14H,4-8H2,1-3H3
InChIKeyWIDJQWAHOSCXTP-UHFFFAOYSA-N
XLogP1.64
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-piperazin-1-yl-1,3-thiazol-4-yl)ethanamine
CID 82278115
N-(4-fluorophenyl)-2,2-dimethyl-N-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]propanamide
CID 59542747
(2S)-3-methyl-2-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoic acid
CID 15850562
4-[(4-methylphenyl)methyl]-2-piperazin-1-yl-1,3-thiazole;dihydrochloride
CID 3056209
phenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;hydrate;hydrochloride
CID 21153255
2,2-dimethyl-N-[2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]propanamide
CID 110398156
ethyl 2-[2-(azepan-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574155
2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-methylpropanethioamide
CID 63342123
ethane;4-methyl-2-piperazin-1-yl-1,3-thiazole
CID 143994298
[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174933563
2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone
CID 82511924
methyl 3-[2-(2-piperazin-1-ylpropan-2-yl)-1,3-thiazol-4-yl]propanoate
CID 107039491

Frequently Asked Questions

What is the IUPAC name of (2-piperazin-1-yl-1,3-thiazol-4-yl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (2-piperazin-1-yl-1,3-thiazol-4-yl)methyl 2,2-dimethylpropanoate (CID 174585366) is (2-piperazin-1-yl-1,3-thiazol-4-yl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (2-piperazin-1-yl-1,3-thiazol-4-yl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (2-piperazin-1-yl-1,3-thiazol-4-yl)methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCc1csc(N2CCNCC2)n1.
What is the InChIKey of (2-piperazin-1-yl-1,3-thiazol-4-yl)methyl 2,2-dimethylpropanoate?
The InChIKey is WIDJQWAHOSCXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-13(2,3)11(17)18-8-10-9-19-12(15-10)16-6-4-14-5-7-16/h9,14H,4-8H2,1-3H3.
What are the key properties of (2-piperazin-1-yl-1,3-thiazol-4-yl)methyl 2,2-dimethylpropanoate?
(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 283.40 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-piperazin-1-yl-1,3-thiazol-4-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 174585366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).