N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride

C22H27ClN4O3S — CID 44926734

About N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride (PubChem CID 44926734) has the molecular formula C22H27ClN4O3S and a molecular weight of 463.00 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
• PubChem CID: 44926734
• Molecular Formula: C22H27ClN4O3S
• Molecular Weight: 463.00 g/mol
• Exact Mass: 462.15
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1cccc([N+](=O)[O-])c1)c1nc2c(C)c(C)ccc2s1.Cl
• InChI: InChI=1S/C22H26N4O3S.ClH/c1-5-24(6-2)12-13-25(21(27)17-8-7-9-18(14-17)26(28)29)22-23-20-16(4)15(3)10-11-19(20)30-22;/h7-11,14H,5-6,12-13H2,1-4H3;1H
• InChIKey: UEORQAVCCMBPIU-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 79.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.00
LogP ≤ 5	5.23
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-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride (CID 44926734) is N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride is CCN(CC)CCN(C(=O)c1cccc([N+](=O)[O-])c1)c1nc2c(C)c(C)ccc2s1.Cl.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride?

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

What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride?

N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride has a molecular weight of 463.00 g/mol, XLogP of 5.23, 8 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-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 44926734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).