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

C19H18N2O2S — CID 2080407

IUPAC(2S)-1-(3,4-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
SMILESCc1ccc(C(=O)[C@H](C)Sc2nnc(-c3ccccc3)o2)cc1C
InChIInChI=1S/C19H18N2O2S/c1-12-9-10-16(11-13(12)2)17(22)14(3)24-19-21-20-18(23-19)15-7-5-4-6-8-15/h4-11,14H,1-3H3/t14-/m0/s1
InChIKeyJMKLLYCASPYXHL-AWEZNQCLSA-N
MW338.43 g/mol
LogP4.72
Rot. Bonds5

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

(2S)-1-(3,4-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one (PubChem CID 2080407) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is (2S)-1-(3,4-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(3,4-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
PubChem CID2080407
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name(2S)-1-(3,4-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
SMILESCc1ccc(C(=O)[C@H](C)Sc2nnc(-c3ccccc3)o2)cc1C
InChIInChI=1S/C19H18N2O2S/c1-12-9-10-16(11-13(12)2)17(22)14(3)24-19-21-20-18(23-19)15-7-5-4-6-8-15/h4-11,14H,1-3H3/t14-/m0/s1
InChIKeyJMKLLYCASPYXHL-AWEZNQCLSA-N
XLogP4.72
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-1-(3,4-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one with MolForge

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Related Compounds

1-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 4814019
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 4825081
(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-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1,2-diphenylethanone
CID 7794338
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7241900
(2R)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 40815399
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7556826
(2R)-1-(4-ethylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7816494
(2R)-1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7895489
(2S)-1-(3-chlorophenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 25387483
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-propylpropanamide
CID 47119494
2-(3,4-dimethylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 7629590

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(3,4-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one (CID 2080407) is (2S)-1-(3,4-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(3,4-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(3,4-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one is Cc1ccc(C(=O)[C@H](C)Sc2nnc(-c3ccccc3)o2)cc1C.
What is the InChIKey of (2S)-1-(3,4-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one?
The InChIKey is JMKLLYCASPYXHL-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-12-9-10-16(11-13(12)2)17(22)14(3)24-19-21-20-18(23-19)15-7-5-4-6-8-15/h4-11,14H,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-1-(3,4-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one?
(2S)-1-(3,4-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one has a molecular weight of 338.43 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 2080407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).