N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine;hexanedioic acid

C23H30N6O6S — CID 16750411

About N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine;hexanedioic acid

N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine;hexanedioic acid (PubChem CID 16750411) has the molecular formula C23H30N6O6S and a molecular weight of 518.60 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine;hexanedioic acid.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine;hexanedioic acid
• PubChem CID: 16750411
• Molecular Formula: C23H30N6O6S
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.19
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine;hexanedioic acid
• SMILES: CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1.O=C(O)CCCCC(=O)O
• InChI: InChI=1S/C17H20N6O2S.C6H10O4/c1-22(17-20-16(21-26-17)23-8-6-19-11-23)7-2-5-18-10-13-3-4-14-15(9-13)25-12-24-14;7-5(8)3-1-2-4-6(9)10/h3-4,6,8-9,11,18H,2,5,7,10,12H2,1H3;1-4H2,(H,7,8)(H,9,10)
• InChIKey: GNWQCZKDZJXGAG-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 151.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

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'-methylpropane-1,3-diamine;hexanedioic acid?

The IUPAC name of 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) is N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine;hexanedioic acid.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine;hexanedioic acid?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine;hexanedioic acid is CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1.O=C(O)CCCCC(=O)O.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine;hexanedioic acid?

The InChIKey is GNWQCZKDZJXGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S.C6H10O4/c1-22(17-20-16(21-26-17)23-8-6-19-11-23)7-2-5-18-10-13-3-4-14-15(9-13)25-12-24-14;7-5(8)3-1-2-4-6(9)10/h3-4,6,8-9,11,18H,2,5,7,10,12H2,1H3;1-4H2,(H,7,8)(H,9,10).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine;hexanedioic acid?

N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine;hexanedioic acid has a molecular weight of 518.60 g/mol, XLogP of 2.78, 13 rotatable bonds, 3 hydrogen bond donors, and 11 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'-methylpropane-1,3-diamine;hexanedioic acid is sourced from PubChem (CID 16750411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).