N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride

C20H20ClN5O7S — CID 44930653

About N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride (PubChem CID 44930653) has the molecular formula C20H20ClN5O7S and a molecular weight of 509.93 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride
• PubChem CID: 44930653
• Molecular Formula: C20H20ClN5O7S
• Molecular Weight: 509.93 g/mol
• Exact Mass: 509.08
• IUPAC Name: N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride
• SMILES: CN(C)CCCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1nc2cc3c(cc2s1)OCO3.Cl
• InChI: InChI=1S/C20H19N5O7S.ClH/c1-22(2)4-3-5-23(19(26)12-6-13(24(27)28)8-14(7-12)25(29)30)20-21-15-9-16-17(32-11-31-16)10-18(15)33-20;/h6-10H,3-5,11H2,1-2H3;1H
• InChIKey: CFVSFMXCGKOENI-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 141.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.93
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride?

The IUPAC name of N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride (CID 44930653) is N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride?

The canonical SMILES for N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride is CN(C)CCCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1nc2cc3c(cc2s1)OCO3.Cl.

What is the InChIKey of N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride?

The InChIKey is CFVSFMXCGKOENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O7S.ClH/c1-22(2)4-3-5-23(19(26)12-6-13(24(27)28)8-14(7-12)25(29)30)20-21-15-9-16-17(32-11-31-16)10-18(15)33-20;/h6-10H,3-5,11H2,1-2H3;1H.

What are the key properties of N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride?

N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride has a molecular weight of 509.93 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride is sourced from PubChem (CID 44930653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).