N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine

C18H22N6O2S — CID 11538267

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine
SMILESCN(CCCNCc1ccc2c(c1)OCCO2)c1nc(-n2ccnc2)ns1
InChIInChI=1S/C18H22N6O2S/c1-23(18-21-17(22-27-18)24-8-6-20-13-24)7-2-5-19-12-14-3-4-15-16(11-14)26-10-9-25-15/h3-4,6,8,11,13,19H,2,5,7,9-10,12H2,1H3
InChIKeyOSDFDGCLGFLARV-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.11
Rot. Bonds8

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine (PubChem CID 11538267) has the molecular formula C18H22N6O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine
PubChem CID11538267
Molecular FormulaC18H22N6O2S
Molecular Weight386.48 g/mol
Exact Mass386.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine
SMILESCN(CCCNCc1ccc2c(c1)OCCO2)c1nc(-n2ccnc2)ns1
InChIInChI=1S/C18H22N6O2S/c1-23(18-21-17(22-27-18)24-8-6-20-13-24)7-2-5-19-12-14-3-4-15-16(11-14)26-10-9-25-15/h3-4,6,8,11,13,19H,2,5,7,9-10,12H2,1H3
InChIKeyOSDFDGCLGFLARV-UHFFFAOYSA-N
XLogP2.11
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
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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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine;hexanedioic acid
CID 16750411
N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methyl-N-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 11537324
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-3-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1,3-oxazolidin-2-one
CID 58654444
N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N,N-dimethylethane-1,2-diamine
CID 68716371
2-[[5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]-2-imidazol-1-yl-6-methylpyrimidin-4-yl]amino]-N,N-diethylacetamide
CID 139943324
N-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methyl]-3-imidazol-1-yl-N-methyl-1,2,4-thiadiazol-5-amine
CID 11603670
N-benzyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine;N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine;N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N-(1H-indol-5-ylmethyl)-N'-methylpropane-1,3-diamine;N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N-[(2-methoxy-4-methylphenyl)methyl]-N'-methylpropane-1,3-diamine;N-[3-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-methylamino]propyl]-1,3-benzodioxole-5-carboxamide;N'-methyl-N-[(1-methylindol-2-yl)methyl]-N'-(3-pyrrol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine
CID 162064160
N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)acetamide
CID 58654323
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 69419236
3-N-benzyl-4-(1,3-dioxol-4-yl)-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1-N-methylbutane-1,3-diamine;hydrochloride
CID 68692891
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17207031
N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butane-1,4-diamine
CID 60894893

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine (CID 11538267) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine is CN(CCCNCc1ccc2c(c1)OCCO2)c1nc(-n2ccnc2)ns1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine?
The InChIKey is OSDFDGCLGFLARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S/c1-23(18-21-17(22-27-18)24-8-6-20-13-24)7-2-5-19-12-14-3-4-15-16(11-14)26-10-9-25-15/h3-4,6,8,11,13,19H,2,5,7,9-10,12H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 11538267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).