1-[4-(2-methylpropyl)phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

C19H19N3O2S — CID 78899992

IUPAC1-[4-(2-methylpropyl)phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESCC(C)Cc1ccc(C(=O)CSc2nnc(-c3ccncc3)o2)cc1
InChIInChI=1S/C19H19N3O2S/c1-13(2)11-14-3-5-15(6-4-14)17(23)12-25-19-22-21-18(24-19)16-7-9-20-10-8-16/h3-10,13H,11-12H2,1-2H3
InChIKeyMAMDERJHNNBNAY-UHFFFAOYSA-N
MW353.45 g/mol
LogP4.31
Rot. Bonds7

About 1-[4-(2-methylpropyl)phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

1-[4-(2-methylpropyl)phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (PubChem CID 78899992) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 1-[4-(2-methylpropyl)phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-methylpropyl)phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
PubChem CID78899992
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name1-[4-(2-methylpropyl)phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESCC(C)Cc1ccc(C(=O)CSc2nnc(-c3ccncc3)o2)cc1
InChIInChI=1S/C19H19N3O2S/c1-13(2)11-14-3-5-15(6-4-14)17(23)12-25-19-22-21-18(24-19)16-7-9-20-10-8-16/h3-10,13H,11-12H2,1-2H3
InChIKeyMAMDERJHNNBNAY-UHFFFAOYSA-N
XLogP4.31
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(2-methylpropyl)phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone with MolForge

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Related Compounds

2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 18582994
1-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 828968
1-(4-methylphenyl)-2-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 2767808
1-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7277468
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 33070510
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propan-2-ylphenyl)ethanone
CID 7805689
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 51141995
1-phenyl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butan-1-one
CID 29310891
1-(4-fluorophenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 865345
4-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 134066941
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)ethanone
CID 7661181
2-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 25156620

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpropyl)phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(2-methylpropyl)phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (CID 78899992) is 1-[4-(2-methylpropyl)phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(2-methylpropyl)phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(2-methylpropyl)phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is CC(C)Cc1ccc(C(=O)CSc2nnc(-c3ccncc3)o2)cc1.
What is the InChIKey of 1-[4-(2-methylpropyl)phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is MAMDERJHNNBNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-13(2)11-14-3-5-15(6-4-14)17(23)12-25-19-22-21-18(24-19)16-7-9-20-10-8-16/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 1-[4-(2-methylpropyl)phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
1-[4-(2-methylpropyl)phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 353.45 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropyl)phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 78899992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).