1-(4-methoxyphenyl)-2-[[5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C21H21N3O6S2 — CID 653411

IUPAC1-(4-methoxyphenyl)-2-[[5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)cc1
InChIInChI=1S/C21H21N3O6S2/c1-28-17-6-2-15(3-7-17)19(25)14-31-21-23-22-20(30-21)16-4-8-18(9-5-16)32(26,27)24-10-12-29-13-11-24/h2-9H,10-14H2,1H3
InChIKeyGCVYZHGAXLCENR-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.74
Rot. Bonds8

About 1-(4-methoxyphenyl)-2-[[5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(4-methoxyphenyl)-2-[[5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 653411) has the molecular formula C21H21N3O6S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[[5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[[5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID653411
Molecular FormulaC21H21N3O6S2
Molecular Weight475.55 g/mol
Exact Mass475.09
IUPAC Name1-(4-methoxyphenyl)-2-[[5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)cc1
InChIInChI=1S/C21H21N3O6S2/c1-28-17-6-2-15(3-7-17)19(25)14-31-21-23-22-20(30-21)16-4-8-18(9-5-16)32(26,27)24-10-12-29-13-11-24/h2-9H,10-14H2,1H3
InChIKeyGCVYZHGAXLCENR-UHFFFAOYSA-N
XLogP2.74
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[[5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-[[5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 653411) is 1-(4-methoxyphenyl)-2-[[5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[[5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[[5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is COc1ccc(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[[5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is GCVYZHGAXLCENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S2/c1-28-17-6-2-15(3-7-17)19(25)14-31-21-23-22-20(30-21)16-4-8-18(9-5-16)32(26,27)24-10-12-29-13-11-24/h2-9H,10-14H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-2-[[5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(4-methoxyphenyl)-2-[[5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 475.55 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[[5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 653411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).