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

C17H15N3O3S — CID 2399072

IUPAC1-[4-methoxy-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccncc2)o1
InChIInChI=1S/C17H15N3O3S/c1-11(21)13-3-4-15(22-2)14(9-13)10-24-17-20-19-16(23-17)12-5-7-18-8-6-12/h3-9H,10H2,1-2H3
InChIKeyAOOPDDVZDUMXBX-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.64
Rot. Bonds6

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

1-[4-methoxy-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]ethanone (PubChem CID 2399072) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 1-[4-methoxy-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]ethanone
PubChem CID2399072
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name1-[4-methoxy-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccncc2)o1
InChIInChI=1S/C17H15N3O3S/c1-11(21)13-3-4-15(22-2)14(9-13)10-24-17-20-19-16(23-17)12-5-7-18-8-6-12/h3-9H,10H2,1-2H3
InChIKeyAOOPDDVZDUMXBX-UHFFFAOYSA-N
XLogP3.64
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]ethanone?
The IUPAC name of 1-[4-methoxy-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]ethanone (CID 2399072) is 1-[4-methoxy-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-methoxy-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccncc2)o1.
What is the InChIKey of 1-[4-methoxy-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]ethanone?
The InChIKey is AOOPDDVZDUMXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-11(21)13-3-4-15(22-2)14(9-13)10-24-17-20-19-16(23-17)12-5-7-18-8-6-12/h3-9H,10H2,1-2H3.
What are the key properties of 1-[4-methoxy-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]ethanone?
1-[4-methoxy-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]ethanone has a molecular weight of 341.39 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]ethanone is sourced from PubChem (CID 2399072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).