ethyl 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoacetate

C13H19N3O6S — CID 110328637

IUPACethyl 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1
InChIInChI=1S/C13H19N3O6S/c1-4-21-13(18)12(17)15-5-7-16(8-6-15)23(19,20)11-9(2)14-22-10(11)3/h4-8H2,1-3H3
InChIKeyOFQMRTFFEFDVSB-UHFFFAOYSA-N
MW345.38 g/mol
LogP-0.31
Rot. Bonds3

About ethyl 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoacetate

ethyl 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoacetate (PubChem CID 110328637) has the molecular formula C13H19N3O6S and a molecular weight of 345.38 g/mol. Its IUPAC name is ethyl 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoacetate
PubChem CID110328637
Molecular FormulaC13H19N3O6S
Molecular Weight345.38 g/mol
Exact Mass345.10
IUPAC Nameethyl 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1
InChIInChI=1S/C13H19N3O6S/c1-4-21-13(18)12(17)15-5-7-16(8-6-15)23(19,20)11-9(2)14-22-10(11)3/h4-8H2,1-3H3
InChIKeyOFQMRTFFEFDVSB-UHFFFAOYSA-N
XLogP-0.31
TPSA110.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-4-oxobutanoate
CID 9151213
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 3345472
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]butan-1-one
CID 17455988
3-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119694733
4-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-methoxybutan-1-one;hydrochloride
CID 120587450
N-tert-butyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carboxamide
CID 110811198
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 110811197
(2S)-2-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119694717
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975076
methyl 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797691
(2S)-2-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 119275466
ethyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 2812656

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoacetate (CID 110328637) is ethyl 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1.
What is the InChIKey of ethyl 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoacetate?
The InChIKey is OFQMRTFFEFDVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O6S/c1-4-21-13(18)12(17)15-5-7-16(8-6-15)23(19,20)11-9(2)14-22-10(11)3/h4-8H2,1-3H3.
What are the key properties of ethyl 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoacetate?
ethyl 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoacetate has a molecular weight of 345.38 g/mol, XLogP of -0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoacetate is sourced from PubChem (CID 110328637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).