5-(2-methoxyphenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione

C22H19N3O2S — CID 1100720

IUPAC5-(2-methoxyphenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione
SMILESCOc1ccccc1-c1nn(CN(c2ccccc2)c2ccccc2)c(=S)o1
InChIInChI=1S/C22H19N3O2S/c1-26-20-15-9-8-14-19(20)21-23-25(22(28)27-21)16-24(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15H,16H2,1H3
InChIKeyKVSKZBYTTWFFSF-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.68
Rot. Bonds6

About 5-(2-methoxyphenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione

5-(2-methoxyphenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 1100720) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 5-(2-methoxyphenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-methoxyphenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione
PubChem CID1100720
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name5-(2-methoxyphenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione
SMILESCOc1ccccc1-c1nn(CN(c2ccccc2)c2ccccc2)c(=S)o1
InChIInChI=1S/C22H19N3O2S/c1-26-20-15-9-8-14-19(20)21-23-25(22(28)27-21)16-24(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15H,16H2,1H3
InChIKeyKVSKZBYTTWFFSF-UHFFFAOYSA-N
XLogP5.68
TPSA43.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-(2-methoxyphenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyphenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-methoxyphenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione (CID 1100720) is 5-(2-methoxyphenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-methoxyphenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-methoxyphenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione is COc1ccccc1-c1nn(CN(c2ccccc2)c2ccccc2)c(=S)o1.
What is the InChIKey of 5-(2-methoxyphenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is KVSKZBYTTWFFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-26-20-15-9-8-14-19(20)21-23-25(22(28)27-21)16-24(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15H,16H2,1H3.
What are the key properties of 5-(2-methoxyphenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione?
5-(2-methoxyphenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 389.48 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyphenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 1100720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).