N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-propylpropane-1,3-diamine

C19H24N6O2S — CID 11639946

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-propylpropane-1,3-diamine
SMILESCCCN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIInChI=1S/C19H24N6O2S/c1-2-8-24(19-22-18(23-28-19)25-10-7-21-13-25)9-3-6-20-12-15-4-5-16-17(11-15)27-14-26-16/h4-5,7,10-11,13,20H,2-3,6,8-9,12,14H2,1H3
InChIKeyXYJWQXXYDKTHKC-UHFFFAOYSA-N
MW400.51 g/mol
LogP2.85
Rot. Bonds10

About N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-propylpropane-1,3-diamine

N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-propylpropane-1,3-diamine (PubChem CID 11639946) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-propylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-propylpropane-1,3-diamine
PubChem CID11639946
Molecular FormulaC19H24N6O2S
Molecular Weight400.51 g/mol
Exact Mass400.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-propylpropane-1,3-diamine
SMILESCCCN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIInChI=1S/C19H24N6O2S/c1-2-8-24(19-22-18(23-28-19)25-10-7-21-13-25)9-3-6-20-12-15-4-5-16-17(11-15)27-14-26-16/h4-5,7,10-11,13,20H,2-3,6,8-9,12,14H2,1H3
InChIKeyXYJWQXXYDKTHKC-UHFFFAOYSA-N
XLogP2.85
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-propylpropane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Kd7040
CID 11646432
Thioamide deriv. 70
CID 6539207
2-((1-(benzo[d][1,3]dioxol-5-ylmethyl)-1H-imidazol-2-yl)thio)-N-(2-methoxyethyl)acetamide
CID 7151085
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N'-methylpropane-1,3-diamine
CID 9896804
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-(1,3-thiazol-2-ylmethyl)propane-1,3-diamine
CID 11496223
N'-(1,3-benzodioxol-5-ylmethyl)-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-N'-methylethane-1,2-diamine
CID 11502103
2-[{3-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-propyl}-(3-imidazol-1-yl-[1,2,4]thiadiazol-5-yl)-amino]-n,n-dimethyl-acetamide
CID 11532340
Ethyl 2-[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]acetate
CID 11532357
N'-(2,3-dihydro-benzo[1,4]dioxin-6-ylmethyl)-N-(3-imidazol-1-yl-[1,2,4]thiadiazol-5-yl)-N-methyl-propane-1,3-diamine
CID 11538267
2-[{3-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-propyl}-(3-imidazol-1-yl-[1,2,4]thiadiazol-5-yl)-amino]-acetamide
CID 11546144
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 11561546
2-[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]-N-methylacetamide
CID 11590027

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-propylpropane-1,3-diamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-propylpropane-1,3-diamine (CID 11639946) is N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-propylpropane-1,3-diamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-propylpropane-1,3-diamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-propylpropane-1,3-diamine is CCCN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-propylpropane-1,3-diamine?
The InChIKey is XYJWQXXYDKTHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2S/c1-2-8-24(19-22-18(23-28-19)25-10-7-21-13-25)9-3-6-20-12-15-4-5-16-17(11-15)27-14-26-16/h4-5,7,10-11,13,20H,2-3,6,8-9,12,14H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-propylpropane-1,3-diamine?
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-propylpropane-1,3-diamine has a molecular weight of 400.51 g/mol, XLogP of 2.85, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-propylpropane-1,3-diamine is sourced from PubChem (CID 11639946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).