2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone

C19H19N3O2S — CID 648971

IUPAC2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
SMILESCc1ccc(NCc2nnc(SCC(=O)c3ccccc3)o2)c(C)c1
InChIInChI=1S/C19H19N3O2S/c1-13-8-9-16(14(2)10-13)20-11-18-21-22-19(24-18)25-12-17(23)15-6-4-3-5-7-15/h3-10,20H,11-12H2,1-2H3
InChIKeyQPKWNEWUSVXGHE-UHFFFAOYSA-N
MW353.45 g/mol
LogP4.27
Rot. Bonds7

About 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone

2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone (PubChem CID 648971) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
PubChem CID648971
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
SMILESCc1ccc(NCc2nnc(SCC(=O)c3ccccc3)o2)c(C)c1
InChIInChI=1S/C19H19N3O2S/c1-13-8-9-16(14(2)10-13)20-11-18-21-22-19(24-18)25-12-17(23)15-6-4-3-5-7-15/h3-10,20H,11-12H2,1-2H3
InChIKeyQPKWNEWUSVXGHE-UHFFFAOYSA-N
XLogP4.27
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone (CID 648971) is 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone is Cc1ccc(NCc2nnc(SCC(=O)c3ccccc3)o2)c(C)c1.
What is the InChIKey of 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
The InChIKey is QPKWNEWUSVXGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-13-8-9-16(14(2)10-13)20-11-18-21-22-19(24-18)25-12-17(23)15-6-4-3-5-7-15/h3-10,20H,11-12H2,1-2H3.
What are the key properties of 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone has a molecular weight of 353.45 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 648971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).