1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone

C19H18N2O3S — CID 7420173

IUPAC1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnc(Cc2ccccc2)o1
InChIInChI=1S/C19H18N2O3S/c1-13(22)15-8-9-17(23-2)16(11-15)12-25-19-21-20-18(24-19)10-14-6-4-3-5-7-14/h3-9,11H,10,12H2,1-2H3
InChIKeyOLTORIQCNAALRX-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.16
Rot. Bonds7

About 1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone

1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone (PubChem CID 7420173) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
PubChem CID7420173
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnc(Cc2ccccc2)o1
InChIInChI=1S/C19H18N2O3S/c1-13(22)15-8-9-17(23-2)16(11-15)12-25-19-21-20-18(24-19)10-14-6-4-3-5-7-14/h3-9,11H,10,12H2,1-2H3
InChIKeyOLTORIQCNAALRX-UHFFFAOYSA-N
XLogP4.16
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 4783731
2-benzyl-5-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 17483144
1-[4-methoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 55021251
2-benzylsulfanyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole
CID 8708174
1-[3-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 7421528
methyl 4-methoxy-3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 647586
4-methoxy-3-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzaldehyde
CID 55753601
4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 7420215
1-[3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 4823848
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 4004788
1-[4-methoxy-3-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]ethanone
CID 2120514
1-[4-methoxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 7557457

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone (CID 7420173) is 1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1nnc(Cc2ccccc2)o1.
What is the InChIKey of 1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
The InChIKey is OLTORIQCNAALRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-13(22)15-8-9-17(23-2)16(11-15)12-25-19-21-20-18(24-19)10-14-6-4-3-5-7-14/h3-9,11H,10,12H2,1-2H3.
What are the key properties of 1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone has a molecular weight of 354.43 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 7420173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).