1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate

C17H20N2O6S — CID 43033239

IUPAC1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate
SMILESCOc1ccc(-c2nnc(C(C)OC(=O)CC3CCS(=O)(=O)C3)o2)cc1
InChIInChI=1S/C17H20N2O6S/c1-11(24-15(20)9-12-7-8-26(21,22)10-12)16-18-19-17(25-16)13-3-5-14(23-2)6-4-13/h3-6,11-12H,7-10H2,1-2H3
InChIKeyQKURLCAQDMPBDV-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.17
Rot. Bonds6

About 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate

1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate (PubChem CID 43033239) has the molecular formula C17H20N2O6S and a molecular weight of 380.42 g/mol. Its IUPAC name is 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate.

Molecular Properties

Compound Name1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate
PubChem CID43033239
Molecular FormulaC17H20N2O6S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Name1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate
SMILESCOc1ccc(-c2nnc(C(C)OC(=O)CC3CCS(=O)(=O)C3)o2)cc1
InChIInChI=1S/C17H20N2O6S/c1-11(24-15(20)9-12-7-8-26(21,22)10-12)16-18-19-17(25-16)13-3-5-14(23-2)6-4-13/h3-6,11-12H,7-10H2,1-2H3
InChIKeyQKURLCAQDMPBDV-UHFFFAOYSA-N
XLogP2.17
TPSA108.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate with MolForge

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Related Compounds

1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate
CID 43033235
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-chlorophenoxy)acetate
CID 9229442
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 9201074
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 8578381
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8735244
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(hydroxymethyl)benzoate
CID 8845492
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8949232
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 8654011
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 9405510
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 9290691
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfanylbenzoate
CID 18202659
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2,4-dimethylphenoxy)acetate
CID 9336180

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate?
The IUPAC name of 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate (CID 43033239) is 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate.
What is the SMILES notation for 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate?
The canonical SMILES for 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate is COc1ccc(-c2nnc(C(C)OC(=O)CC3CCS(=O)(=O)C3)o2)cc1.
What is the InChIKey of 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate?
The InChIKey is QKURLCAQDMPBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6S/c1-11(24-15(20)9-12-7-8-26(21,22)10-12)16-18-19-17(25-16)13-3-5-14(23-2)6-4-13/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate?
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate has a molecular weight of 380.42 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate is sourced from PubChem (CID 43033239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).