(2,4-dimethoxyphenyl)methyl-[[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium

C21H26N3O4S+ — CID 9244663

IUPAC(2,4-dimethoxyphenyl)methyl-[[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
SMILESCCOc1ccccc1-c1nn(C[NH+](C)Cc2ccc(OC)cc2OC)c(=S)o1
InChIInChI=1S/C21H25N3O4S/c1-5-27-18-9-7-6-8-17(18)20-22-24(21(29)28-20)14-23(2)13-15-10-11-16(25-3)12-19(15)26-4/h6-12H,5,13-14H2,1-4H3/p+1
InChIKeyQIYCXHHFRZKRAW-UHFFFAOYSA-O
MW416.52 g/mol
LogP2.96
Rot. Bonds9

About (2,4-dimethoxyphenyl)methyl-[[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium

(2,4-dimethoxyphenyl)methyl-[[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium (PubChem CID 9244663) has the molecular formula C21H26N3O4S+ and a molecular weight of 416.52 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)methyl-[[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)methyl-[[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
PubChem CID9244663
Molecular FormulaC21H26N3O4S+
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC Name(2,4-dimethoxyphenyl)methyl-[[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
SMILESCCOc1ccccc1-c1nn(C[NH+](C)Cc2ccc(OC)cc2OC)c(=S)o1
InChIInChI=1S/C21H25N3O4S/c1-5-27-18-9-7-6-8-17(18)20-22-24(21(29)28-20)14-23(2)13-15-10-11-16(25-3)12-19(15)26-4/h6-12H,5,13-14H2,1-4H3/p+1
InChIKeyQIYCXHHFRZKRAW-UHFFFAOYSA-O
XLogP2.96
TPSA63.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium
CID 9244414
(2,4-dimethoxyphenyl)methyl-methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
CID 9240848
5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9243459
3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 56794786
5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 9244785
5-(2-methoxyphenyl)-3-[(4-methylanilino)methyl]-1,3,4-oxadiazole-2-thione
CID 3570730
5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9243458
methyl (2S,4R)-1-[[5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 11938253
5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 9244784
3-(2,4-dimethoxyphenyl)-2-(2-ethoxyphenyl)propan-1-amine
CID 83974436
1-[3-(2,4-dimethoxyphenyl)propyl]-4-ethoxy-2-methoxybenzene
CID 139826457
[5-(2-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-diethylazanium
CID 6947375

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)methyl-[[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium?
The IUPAC name of (2,4-dimethoxyphenyl)methyl-[[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium (CID 9244663) is (2,4-dimethoxyphenyl)methyl-[[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium.
What is the SMILES notation for (2,4-dimethoxyphenyl)methyl-[[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium?
The canonical SMILES for (2,4-dimethoxyphenyl)methyl-[[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium is CCOc1ccccc1-c1nn(C[NH+](C)Cc2ccc(OC)cc2OC)c(=S)o1.
What is the InChIKey of (2,4-dimethoxyphenyl)methyl-[[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium?
The InChIKey is QIYCXHHFRZKRAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O4S/c1-5-27-18-9-7-6-8-17(18)20-22-24(21(29)28-20)14-23(2)13-15-10-11-16(25-3)12-19(15)26-4/h6-12H,5,13-14H2,1-4H3/p+1.
What are the key properties of (2,4-dimethoxyphenyl)methyl-[[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium?
(2,4-dimethoxyphenyl)methyl-[[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium has a molecular weight of 416.52 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)methyl-[[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium is sourced from PubChem (CID 9244663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).