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

C19H19N3O3S — CID 1170156

IUPAC2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCOc1ccc(NCc2nnc(SCC(=O)c3ccc(C)cc3)o2)cc1
InChIInChI=1S/C19H19N3O3S/c1-13-3-5-14(6-4-13)17(23)12-26-19-22-21-18(25-19)11-20-15-7-9-16(24-2)10-8-15/h3-10,20H,11-12H2,1-2H3
InChIKeyGQPNURAZUKYGDS-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.97
Rot. Bonds8

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

2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone (PubChem CID 1170156) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
PubChem CID1170156
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCOc1ccc(NCc2nnc(SCC(=O)c3ccc(C)cc3)o2)cc1
InChIInChI=1S/C19H19N3O3S/c1-13-3-5-14(6-4-13)17(23)12-26-19-22-21-18(25-19)11-20-15-7-9-16(24-2)10-8-15/h3-10,20H,11-12H2,1-2H3
InChIKeyGQPNURAZUKYGDS-UHFFFAOYSA-N
XLogP3.97
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 4912772
2-methoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 4912771
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-{5-[(4-methoxy-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-ethanone
CID 648875
2-{5-[(2,4-Dimethyl-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-1-(4-methoxy-phenyl)-ethanone
CID 655507
N-(2-Methoxy-phenyl)-2-(5-p-tolyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetamide
CID 656273
N-(2-methoxyphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 779642
2-[(5-{[(4-Fluorophenyl)amino]methyl}-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[4-(methyloxy)phenyl]ethanone
CID 1164148
2-Fluoro-N-{[5-({[(2-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}benzamide
CID 3423767
4-Methoxy-N-{[5-({[(2-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}benzamide
CID 4644479
N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7205235
2-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 24686082
2-Fluoro-N-{[5-({[(3-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}benzamide
CID 3661507

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone (CID 1170156) is 2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone is COc1ccc(NCc2nnc(SCC(=O)c3ccc(C)cc3)o2)cc1.
What is the InChIKey of 2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The InChIKey is GQPNURAZUKYGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-13-3-5-14(6-4-13)17(23)12-26-19-22-21-18(25-19)11-20-15-7-9-16(24-2)10-8-15/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-methylphenyl)ethanone?
2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone has a molecular weight of 369.45 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-methylphenyl)ethanone is sourced from PubChem (CID 1170156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).