[5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium

C17H25N4O4S+ — CID 9244187

IUPAC[5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium
SMILESCCCNC(=O)C[NH+](C)Cn1nc(-c2ccc(OC)cc2OC)oc1=S
InChIInChI=1S/C17H24N4O4S/c1-5-8-18-15(22)10-20(2)11-21-17(26)25-16(19-21)13-7-6-12(23-3)9-14(13)24-4/h6-7,9H,5,8,10-11H2,1-4H3,(H,18,22)/p+1
InChIKeyZFFHFEBDCUVLNX-UHFFFAOYSA-O
MW381.48 g/mol
LogP0.89
Rot. Bonds9

About [5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium

[5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium (PubChem CID 9244187) has the molecular formula C17H25N4O4S+ and a molecular weight of 381.48 g/mol. Its IUPAC name is [5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium.

Molecular Properties

Compound Name[5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium
PubChem CID9244187
Molecular FormulaC17H25N4O4S+
Molecular Weight381.48 g/mol
Exact Mass381.16
IUPAC Name[5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium
SMILESCCCNC(=O)C[NH+](C)Cn1nc(-c2ccc(OC)cc2OC)oc1=S
InChIInChI=1S/C17H24N4O4S/c1-5-8-18-15(22)10-20(2)11-21-17(26)25-16(19-21)13-7-6-12(23-3)9-14(13)24-4/h6-7,9H,5,8,10-11H2,1-4H3,(H,18,22)/p+1
InChIKeyZFFHFEBDCUVLNX-UHFFFAOYSA-O
XLogP0.89
TPSA82.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dimethoxyphenyl)methyl-[[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
CID 9244663
methyl (2S,4R)-1-[[5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 11938253
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7661386
5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9243459
(2,4-dimethoxyphenyl)methyl-methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
CID 9240848
N-[(2S)-butan-2-yl]-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7661344
3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-propylpropanamide
CID 20863460
N-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137383
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 8719065
5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9243458
N'-(2,5-dimethoxyphenyl)-N-propylpropanediamide
CID 108940714
3-[(2,4-dimethoxyphenyl)methylamino]-N-propylpropanamide
CID 61059017

Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium?
The IUPAC name of [5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium (CID 9244187) is [5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium.
What is the SMILES notation for [5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium?
The canonical SMILES for [5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium is CCCNC(=O)C[NH+](C)Cn1nc(-c2ccc(OC)cc2OC)oc1=S.
What is the InChIKey of [5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium?
The InChIKey is ZFFHFEBDCUVLNX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24N4O4S/c1-5-8-18-15(22)10-20(2)11-21-17(26)25-16(19-21)13-7-6-12(23-3)9-14(13)24-4/h6-7,9H,5,8,10-11H2,1-4H3,(H,18,22)/p+1.
What are the key properties of [5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium?
[5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium has a molecular weight of 381.48 g/mol, XLogP of 0.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium is sourced from PubChem (CID 9244187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).