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

C20H21N3O3S — CID 655507

IUPAC2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(CNc3ccc(C)cc3C)o2)cc1
InChIInChI=1S/C20H21N3O3S/c1-13-4-9-17(14(2)10-13)21-11-19-22-23-20(26-19)27-12-18(24)15-5-7-16(25-3)8-6-15/h4-10,21H,11-12H2,1-3H3
InChIKeyLXLJJCOGAYFALB-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.28
Rot. Bonds8

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

2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone (PubChem CID 655507) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
PubChem CID655507
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(CNc3ccc(C)cc3C)o2)cc1
InChIInChI=1S/C20H21N3O3S/c1-13-4-9-17(14(2)10-13)21-11-19-22-23-20(26-19)27-12-18(24)15-5-7-16(25-3)8-6-15/h4-10,21H,11-12H2,1-3H3
InChIKeyLXLJJCOGAYFALB-UHFFFAOYSA-N
XLogP4.28
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone with MolForge

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Related Compounds

1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-{5-[(2,4-dimethyl-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-ethanone
CID 649202
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(5-phenylaminomethyl-[1,3,4]oxadiazol-2-ylsulfanyl)-ethanone
CID 651939
2-[[5-[(4-Fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 1164148
2-{5-[(4-Methoxy-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-1-p-tolyl-ethanone
CID 1170156
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
4-Methoxy-N-({5-[(2-oxo-2-phenylethyl)sulfanyl]-1,3,4-oxadiazol-2-YL}methyl)benzamide
CID 3415045
2-Fluoro-N-{[5-({[(3-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}benzamide
CID 3661507
4-[2-[[5-[(4-Methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoylamino]benzamide
CID 22108324
1-(4-Methoxy-phenyl)-2-{5-[(4-methoxy-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-ethanone
CID 1170157

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone (CID 655507) is 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnc(CNc3ccc(C)cc3C)o2)cc1.
What is the InChIKey of 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is LXLJJCOGAYFALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-13-4-9-17(14(2)10-13)21-11-19-22-23-20(26-19)27-12-18(24)15-5-7-16(25-3)8-6-15/h4-10,21H,11-12H2,1-3H3.
What are the key properties of 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 383.47 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 655507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).