(2S)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

C18H13F3N2O3S — CID 7632998

IUPAC(2S)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESC[C@H](Sc1nnc(-c2ccc(F)cc2)o1)C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H13F3N2O3S/c1-10(15(24)11-4-8-14(9-5-11)25-17(20)21)27-18-23-22-16(26-18)12-2-6-13(19)7-3-12/h2-10,17H,1H3/t10-/m0/s1
InChIKeyMDUPIIYUQGVITP-JTQLQIEISA-N
MW394.37 g/mol
LogP4.84
Rot. Bonds7

About (2S)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

(2S)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 7632998) has the molecular formula C18H13F3N2O3S and a molecular weight of 394.37 g/mol. Its IUPAC name is (2S)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID7632998
Molecular FormulaC18H13F3N2O3S
Molecular Weight394.37 g/mol
Exact Mass394.06
IUPAC Name(2S)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESC[C@H](Sc1nnc(-c2ccc(F)cc2)o1)C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H13F3N2O3S/c1-10(15(24)11-4-8-14(9-5-11)25-17(20)21)27-18-23-22-16(26-18)12-2-6-13(19)7-3-12/h2-10,17H,1H3/t10-/m0/s1
InChIKeyMDUPIIYUQGVITP-JTQLQIEISA-N
XLogP4.84
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[4-(difluoromethoxy)phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 27307262
(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-(4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7556826
(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7661137
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484150
1-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 4814019
(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7277480
(2S)-2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N,3-trimethylbutanamide
CID 52508655
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 4825081
(2R)-1-(4-ethylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7816494
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 6472531

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (CID 7632998) is (2S)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is C[C@H](Sc1nnc(-c2ccc(F)cc2)o1)C(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of (2S)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is MDUPIIYUQGVITP-JTQLQIEISA-N. The full InChI is InChI=1S/C18H13F3N2O3S/c1-10(15(24)11-4-8-14(9-5-11)25-17(20)21)27-18-23-22-16(26-18)12-2-6-13(19)7-3-12/h2-10,17H,1H3/t10-/m0/s1.
What are the key properties of (2S)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
(2S)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 394.37 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 7632998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).