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

C19H22N6O2S — CID 11654166

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-cyclopropyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine
SMILESc1cn(-c2nsc(N(CCCNCc3ccc4c(c3)OCO4)C3CC3)n2)cn1
InChIInChI=1S/C19H22N6O2S/c1(6-20-11-14-2-5-16-17(10-14)27-13-26-16)8-25(15-3-4-15)19-22-18(23-28-19)24-9-7-21-12-24/h2,5,7,9-10,12,15,20H,1,3-4,6,8,11,13H2
InChIKeyKWJNUJWVPOSTGG-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.60
Rot. Bonds9

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

N-(1,3-benzodioxol-5-ylmethyl)-N'-cyclopropyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine (PubChem CID 11654166) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-cyclopropyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-cyclopropyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine
PubChem CID11654166
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-cyclopropyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine
SMILESc1cn(-c2nsc(N(CCCNCc3ccc4c(c3)OCO4)C3CC3)n2)cn1
InChIInChI=1S/C19H22N6O2S/c1(6-20-11-14-2-5-16-17(10-14)27-13-26-16)8-25(15-3-4-15)19-22-18(23-28-19)24-9-7-21-12-24/h2,5,7,9-10,12,15,20H,1,3-4,6,8,11,13H2
InChIKeyKWJNUJWVPOSTGG-UHFFFAOYSA-N
XLogP2.60
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.60
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-(1,3-benzodioxol-5-ylmethyl)-N'-cyclopropyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-cyclopropyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine (CID 11654166) is N-(1,3-benzodioxol-5-ylmethyl)-N'-cyclopropyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-cyclopropyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-cyclopropyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine is c1cn(-c2nsc(N(CCCNCc3ccc4c(c3)OCO4)C3CC3)n2)cn1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-cyclopropyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine?
The InChIKey is KWJNUJWVPOSTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1(6-20-11-14-2-5-16-17(10-14)27-13-26-16)8-25(15-3-4-15)19-22-18(23-28-19)24-9-7-21-12-24/h2,5,7,9-10,12,15,20H,1,3-4,6,8,11,13H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-cyclopropyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine?
N-(1,3-benzodioxol-5-ylmethyl)-N'-cyclopropyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine has a molecular weight of 398.49 g/mol, XLogP of 2.60, 9 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'-cyclopropyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine is sourced from PubChem (CID 11654166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).