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

C17H15N3O2S — CID 29310891

IUPAC1-phenyl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butan-1-one
SMILESO=C(CCCSc1nnc(-c2ccncc2)o1)c1ccccc1
InChIInChI=1S/C17H15N3O2S/c21-15(13-5-2-1-3-6-13)7-4-12-23-17-20-19-16(22-17)14-8-10-18-11-9-14/h1-3,5-6,8-11H,4,7,12H2
InChIKeyNNFBVZKTLHVXBH-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.89
Rot. Bonds7

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

1-phenyl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butan-1-one (PubChem CID 29310891) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 1-phenyl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butan-1-one.

Molecular Properties

Compound Name1-phenyl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butan-1-one
PubChem CID29310891
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name1-phenyl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butan-1-one
SMILESO=C(CCCSc1nnc(-c2ccncc2)o1)c1ccccc1
InChIInChI=1S/C17H15N3O2S/c21-15(13-5-2-1-3-6-13)7-4-12-23-17-20-19-16(22-17)14-8-10-18-11-9-14/h1-3,5-6,8-11H,4,7,12H2
InChIKeyNNFBVZKTLHVXBH-UHFFFAOYSA-N
XLogP3.89
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) benzenecarbothioate
CID 11403334
N-(2-phenylphenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78762625
2-pyridin-4-yl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 1487991
2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 18582994
3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 6957488
4-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 134066941
1-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 828968
1-[4-(2-methylpropyl)phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 78899992
N-naphthalen-2-yl-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4273230
1-(4-bromophenyl)-4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-1-one
CID 2454613
3-[(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid
CID 1467896
2-dodecylsulfanyl-5-phenyl-1,3,4-oxadiazole
CID 54590696

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butan-1-one?
The IUPAC name of 1-phenyl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butan-1-one (CID 29310891) is 1-phenyl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butan-1-one.
What is the SMILES notation for 1-phenyl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butan-1-one?
The canonical SMILES for 1-phenyl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butan-1-one is O=C(CCCSc1nnc(-c2ccncc2)o1)c1ccccc1.
What is the InChIKey of 1-phenyl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butan-1-one?
The InChIKey is NNFBVZKTLHVXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c21-15(13-5-2-1-3-6-13)7-4-12-23-17-20-19-16(22-17)14-8-10-18-11-9-14/h1-3,5-6,8-11H,4,7,12H2.
What are the key properties of 1-phenyl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butan-1-one?
1-phenyl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butan-1-one has a molecular weight of 325.39 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butan-1-one is sourced from PubChem (CID 29310891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).