(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

C21H22N2O4S — CID 7661137

IUPAC(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCCOc1ccc(C(=O)[C@@H](C)Sc2nnc(-c3ccc(OCC)cc3)o2)cc1
InChIInChI=1S/C21H22N2O4S/c1-4-25-17-10-6-15(7-11-17)19(24)14(3)28-21-23-22-20(27-21)16-8-12-18(13-9-16)26-5-2/h6-14H,4-5H2,1-3H3/t14-/m1/s1
InChIKeyVMGNGWGFQSDHOO-CQSZACIVSA-N
MW398.48 g/mol
LogP4.90
Rot. Bonds9

About (2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 7661137) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is (2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID7661137
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCCOc1ccc(C(=O)[C@@H](C)Sc2nnc(-c3ccc(OCC)cc3)o2)cc1
InChIInChI=1S/C21H22N2O4S/c1-4-25-17-10-6-15(7-11-17)19(24)14(3)28-21-23-22-20(27-21)16-8-12-18(13-9-16)26-5-2/h6-14H,4-5H2,1-3H3/t14-/m1/s1
InChIKeyVMGNGWGFQSDHOO-CQSZACIVSA-N
XLogP4.90
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)propan-1-one
CID 41252365
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7241900
(2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide
CID 8913926
(2R)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)propan-1-one
CID 40791549
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7556826
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7300720
(2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7661117
(2R)-1-(4-ethylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7816494
(2R)-N-(2,6-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8996041
(2S)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7632998
1-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 4814019
(2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 8995906

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (CID 7661137) is (2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is CCOc1ccc(C(=O)[C@@H](C)Sc2nnc(-c3ccc(OCC)cc3)o2)cc1.
What is the InChIKey of (2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is VMGNGWGFQSDHOO-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-4-25-17-10-6-15(7-11-17)19(24)14(3)28-21-23-22-20(27-21)16-8-12-18(13-9-16)26-5-2/h6-14H,4-5H2,1-3H3/t14-/m1/s1.
What are the key properties of (2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 398.48 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 7661137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).