2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone

C18H17N3O2S — CID 70681691

IUPAC2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
SMILESCN(C)c1ccc(-c2nnc(SCC(=O)c3ccccc3)o2)cc1
InChIInChI=1S/C18H17N3O2S/c1-21(2)15-10-8-14(9-11-15)17-19-20-18(23-17)24-12-16(22)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
InChIKeyOKEWSQUATHSGRP-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.78
Rot. Bonds6

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

2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone (PubChem CID 70681691) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
PubChem CID70681691
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
SMILESCN(C)c1ccc(-c2nnc(SCC(=O)c3ccccc3)o2)cc1
InChIInChI=1S/C18H17N3O2S/c1-21(2)15-10-8-14(9-11-15)17-19-20-18(23-17)24-12-16(22)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
InChIKeyOKEWSQUATHSGRP-UHFFFAOYSA-N
XLogP3.78
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone (CID 70681691) is 2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone is CN(C)c1ccc(-c2nnc(SCC(=O)c3ccccc3)o2)cc1.
What is the InChIKey of 2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
The InChIKey is OKEWSQUATHSGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-21(2)15-10-8-14(9-11-15)17-19-20-18(23-17)24-12-16(22)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3.
What are the key properties of 2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone has a molecular weight of 339.42 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 70681691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).