N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride

C22H27ClN4O3S — CID 44925716

About N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride (PubChem CID 44925716) has the molecular formula C22H27ClN4O3S and a molecular weight of 463.00 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride
• PubChem CID: 44925716
• Molecular Formula: C22H27ClN4O3S
• Molecular Weight: 463.00 g/mol
• Exact Mass: 462.15
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride
• SMILES: CCc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccccc3[N+](=O)[O-])sc2c1.Cl
• InChI: InChI=1S/C22H26N4O3S.ClH/c1-4-16-11-12-18-20(15-16)30-22(23-18)25(14-13-24(5-2)6-3)21(27)17-9-7-8-10-19(17)26(28)29;/h7-12,15H,4-6,13-14H2,1-3H3;1H
• InChIKey: FOZFVJBOPIYMEK-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 79.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.00
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride (CID 44925716) is N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride is CCc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccccc3[N+](=O)[O-])sc2c1.Cl.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride?

The InChIKey is FOZFVJBOPIYMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S.ClH/c1-4-16-11-12-18-20(15-16)30-22(23-18)25(14-13-24(5-2)6-3)21(27)17-9-7-8-10-19(17)26(28)29;/h7-12,15H,4-6,13-14H2,1-3H3;1H.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride?

N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride has a molecular weight of 463.00 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride is sourced from PubChem (CID 44925716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).