2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone

C19H19N3O4S — CID 1170157

IUPAC2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(NCc2nnc(SCC(=O)c3ccc(OC)cc3)o2)cc1
InChIInChI=1S/C19H19N3O4S/c1-24-15-7-3-13(4-8-15)17(23)12-27-19-22-21-18(26-19)11-20-14-5-9-16(25-2)10-6-14/h3-10,20H,11-12H2,1-2H3
InChIKeyOSMCTIPCHCNCCY-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.67
Rot. Bonds9

About 2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone

2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone (PubChem CID 1170157) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
PubChem CID1170157
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(NCc2nnc(SCC(=O)c3ccc(OC)cc3)o2)cc1
InChIInChI=1S/C19H19N3O4S/c1-24-15-7-3-13(4-8-15)17(23)12-27-19-22-21-18(26-19)11-20-14-5-9-16(25-2)10-6-14/h3-10,20H,11-12H2,1-2H3
InChIKeyOSMCTIPCHCNCCY-UHFFFAOYSA-N
XLogP3.67
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone (CID 1170157) is 2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone is COc1ccc(NCc2nnc(SCC(=O)c3ccc(OC)cc3)o2)cc1.
What is the InChIKey of 2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is OSMCTIPCHCNCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-24-15-7-3-13(4-8-15)17(23)12-27-19-22-21-18(26-19)11-20-14-5-9-16(25-2)10-6-14/h3-10,20H,11-12H2,1-2H3.
What are the key properties of 2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 385.45 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 1170157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).