(2S)-1-(3,4-difluorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

C19H16F2N2O4S — CID 7458198

IUPAC(2S)-1-(3,4-difluorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCOc1ccc(-c2nnc(S[C@@H](C)C(=O)c3ccc(F)c(F)c3)o2)cc1OC
InChIInChI=1S/C19H16F2N2O4S/c1-10(17(24)11-4-6-13(20)14(21)8-11)28-19-23-22-18(27-19)12-5-7-15(25-2)16(9-12)26-3/h4-10H,1-3H3/t10-/m0/s1
InChIKeyDBQKPBDSDBWMDT-JTQLQIEISA-N
MW406.41 g/mol
LogP4.40
Rot. Bonds7

About (2S)-1-(3,4-difluorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

(2S)-1-(3,4-difluorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 7458198) has the molecular formula C19H16F2N2O4S and a molecular weight of 406.41 g/mol. Its IUPAC name is (2S)-1-(3,4-difluorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(3,4-difluorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID7458198
Molecular FormulaC19H16F2N2O4S
Molecular Weight406.41 g/mol
Exact Mass406.08
IUPAC Name(2S)-1-(3,4-difluorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCOc1ccc(-c2nnc(S[C@@H](C)C(=O)c3ccc(F)c(F)c3)o2)cc1OC
InChIInChI=1S/C19H16F2N2O4S/c1-10(17(24)11-4-6-13(20)14(21)8-11)28-19-23-22-18(27-19)12-5-7-15(25-2)16(9-12)26-3/h4-10H,1-3H3/t10-/m0/s1
InChIKeyDBQKPBDSDBWMDT-JTQLQIEISA-N
XLogP4.40
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-(3,4-difluorophenyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7794696
(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
CID 7562753
1-(4-chlorophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 16560250
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7300720
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7241900
(2R)-1-(3,4-dimethoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 52512922
(2S)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 9362198
(2S)-N-cyclopentyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7857374
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7556826
(2R)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 9362138
N-cyclohexyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 17430485
(2R)-N-cyclohexyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 40579060

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-difluorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(3,4-difluorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (CID 7458198) is (2S)-1-(3,4-difluorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(3,4-difluorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(3,4-difluorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is COc1ccc(-c2nnc(S[C@@H](C)C(=O)c3ccc(F)c(F)c3)o2)cc1OC.
What is the InChIKey of (2S)-1-(3,4-difluorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is DBQKPBDSDBWMDT-JTQLQIEISA-N. The full InChI is InChI=1S/C19H16F2N2O4S/c1-10(17(24)11-4-6-13(20)14(21)8-11)28-19-23-22-18(27-19)12-5-7-15(25-2)16(9-12)26-3/h4-10H,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-1-(3,4-difluorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
(2S)-1-(3,4-difluorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 406.41 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-difluorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 7458198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).