3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide

C17H20ClN3O4S — CID 134012563

IUPAC3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
SMILESCCN(C(=O)CCc1nc(-c2ccc(Cl)cc2)no1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H20ClN3O4S/c1-2-21(14-9-10-26(23,24)11-14)16(22)8-7-15-19-17(20-25-15)12-3-5-13(18)6-4-12/h3-6,14H,2,7-11H2,1H3
InChIKeyWTUAFPALDQBJRX-UHFFFAOYSA-N
MW397.88 g/mol
LogP2.36
Rot. Bonds6

About 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide

3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide (PubChem CID 134012563) has the molecular formula C17H20ClN3O4S and a molecular weight of 397.88 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
PubChem CID134012563
Molecular FormulaC17H20ClN3O4S
Molecular Weight397.88 g/mol
Exact Mass397.09
IUPAC Name3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
SMILESCCN(C(=O)CCc1nc(-c2ccc(Cl)cc2)no1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H20ClN3O4S/c1-2-21(14-9-10-26(23,24)11-14)16(22)8-7-15-19-17(20-25-15)12-3-5-13(18)6-4-12/h3-6,14H,2,7-11H2,1H3
InChIKeyWTUAFPALDQBJRX-UHFFFAOYSA-N
XLogP2.36
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide with MolForge

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Related Compounds

2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 2569152
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 33081665
N-[2-(4-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108949775
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 110330608
sodium 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 162665177
5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-methylpyrazole-3-carboxamide
CID 110336249
3-(2-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide;hydrochloride
CID 120608067
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-pyridin-2-ylpropanamide
CID 110389197
2-[cyclopropyl-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]acetic acid
CID 119195233
2-[2-(2,4-dichlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 109003507
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110413204
4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]butanoic acid
CID 119172916

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
The IUPAC name of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide (CID 134012563) is 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
The canonical SMILES for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide is CCN(C(=O)CCc1nc(-c2ccc(Cl)cc2)no1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
The InChIKey is WTUAFPALDQBJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4S/c1-2-21(14-9-10-26(23,24)11-14)16(22)8-7-15-19-17(20-25-15)12-3-5-13(18)6-4-12/h3-6,14H,2,7-11H2,1H3.
What are the key properties of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide has a molecular weight of 397.88 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide is sourced from PubChem (CID 134012563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).