N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine

C18H22N6O2S — CID 57401588

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine
SMILESCN(CCCNCCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIInChI=1S/C18H22N6O2S/c1-23(18-21-17(22-27-18)24-10-8-20-12-24)9-2-6-19-7-5-14-3-4-15-16(11-14)26-13-25-15/h3-4,8,10-12,19H,2,5-7,9,13H2,1H3
InChIKeyJSASQCYGFSWXTP-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.11
Rot. Bonds9

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine

N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine (PubChem CID 57401588) has the molecular formula C18H22N6O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine
PubChem CID57401588
Molecular FormulaC18H22N6O2S
Molecular Weight386.48 g/mol
Exact Mass386.15
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine
SMILESCN(CCCNCCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIInChI=1S/C18H22N6O2S/c1-23(18-21-17(22-27-18)24-10-8-20-12-24)9-2-6-19-7-5-14-3-4-15-16(11-14)26-13-25-15/h3-4,8,10-12,19H,2,5-7,9,13H2,1H3
InChIKeyJSASQCYGFSWXTP-UHFFFAOYSA-N
XLogP2.11
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine (CID 57401588) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine is CN(CCCNCCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine?
The InChIKey is JSASQCYGFSWXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S/c1-23(18-21-17(22-27-18)24-10-8-20-12-24)9-2-6-19-7-5-14-3-4-15-16(11-14)26-13-25-15/h3-4,8,10-12,19H,2,5-7,9,13H2,1H3.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine has a molecular weight of 386.48 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 57401588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).