[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C20H16ClN3O6S — CID 2374230

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESO=C(COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H16ClN3O6S/c21-14-4-2-13(3-5-14)19-23-24-20(30-19)31-10-18(26)27-9-17(25)22-8-12-1-6-15-16(7-12)29-11-28-15/h1-7H,8-11H2,(H,22,25)
InChIKeyXFCMLBUXJWHVBZ-UHFFFAOYSA-N
MW461.88 g/mol
LogP3.07
Rot. Bonds8

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 2374230) has the molecular formula C20H16ClN3O6S and a molecular weight of 461.88 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID2374230
Molecular FormulaC20H16ClN3O6S
Molecular Weight461.88 g/mol
Exact Mass461.04
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESO=C(COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H16ClN3O6S/c21-14-4-2-13(3-5-14)19-23-24-20(30-19)31-10-18(26)27-9-17(25)22-8-12-1-6-15-16(7-12)29-11-28-15/h1-7H,8-11H2,(H,22,25)
InChIKeyXFCMLBUXJWHVBZ-UHFFFAOYSA-N
XLogP3.07
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.88
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 2374230) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is O=C(COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is XFCMLBUXJWHVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O6S/c21-14-4-2-13(3-5-14)19-23-24-20(30-19)31-10-18(26)27-9-17(25)22-8-12-1-6-15-16(7-12)29-11-28-15/h1-7H,8-11H2,(H,22,25).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 461.88 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 2374230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).