[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate

C20H19ClN2O4S — CID 8578381

IUPAC[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESCOc1ccc(-c2nnc([C@H](C)OC(=O)CCSc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C20H19ClN2O4S/c1-13(26-18(24)11-12-28-17-9-5-15(21)6-10-17)19-22-23-20(27-19)14-3-7-16(25-2)8-4-14/h3-10,13H,11-12H2,1-2H3/t13-/m0/s1
InChIKeyCKJFQMUCHCYGAM-ZDUSSCGKSA-N
MW418.90 g/mol
LogP5.19
Rot. Bonds8

About [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate

[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 8578381) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
PubChem CID8578381
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Name[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESCOc1ccc(-c2nnc([C@H](C)OC(=O)CCSc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C20H19ClN2O4S/c1-13(26-18(24)11-12-28-17-9-5-15(21)6-10-17)19-22-23-20(27-19)14-3-7-16(25-2)8-4-14/h3-10,13H,11-12H2,1-2H3/t13-/m0/s1
InChIKeyCKJFQMUCHCYGAM-ZDUSSCGKSA-N
XLogP5.19
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.90
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-chlorophenoxy)acetate
CID 9229442
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8735244
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
CID 43032940
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 9230887
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8949232
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfanylbenzoate
CID 18202659
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 16575963
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 9201074
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 9139620
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloro-6-fluorobenzoate
CID 18201015
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 9405510
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate
CID 43033239

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate (CID 8578381) is [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate is COc1ccc(-c2nnc([C@H](C)OC(=O)CCSc3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is CKJFQMUCHCYGAM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c1-13(26-18(24)11-12-28-17-9-5-15(21)6-10-17)19-22-23-20(27-19)14-3-7-16(25-2)8-4-14/h3-10,13H,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 418.90 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 8578381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).