N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide;hydrochloride

C22H24Cl2N4O4S — CID 44932559

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide;hydrochloride

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide;hydrochloride (PubChem CID 44932559) has the molecular formula C22H24Cl2N4O4S and a molecular weight of 511.43 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide;hydrochloride
• PubChem CID: 44932559
• Molecular Formula: C22H24Cl2N4O4S
• Molecular Weight: 511.43 g/mol
• Exact Mass: 510.09
• IUPAC Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide;hydrochloride
• SMILES: Cc1cc(Cl)cc2sc(N(CCCN3CCOCC3)C(=O)c3cccc([N+](=O)[O-])c3)nc12.Cl
• InChI: InChI=1S/C22H23ClN4O4S.ClH/c1-15-12-17(23)14-19-20(15)24-22(32-19)26(7-3-6-25-8-10-31-11-9-25)21(28)16-4-2-5-18(13-16)27(29)30;/h2,4-5,12-14H,3,6-11H2,1H3;1H
• InChIKey: WZKIAMTWOWFLKI-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 88.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.43
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide;hydrochloride?

The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide;hydrochloride (CID 44932559) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide;hydrochloride.

What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide;hydrochloride?

The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide;hydrochloride is Cc1cc(Cl)cc2sc(N(CCCN3CCOCC3)C(=O)c3cccc([N+](=O)[O-])c3)nc12.Cl.

What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide;hydrochloride?

The InChIKey is WZKIAMTWOWFLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4S.ClH/c1-15-12-17(23)14-19-20(15)24-22(32-19)26(7-3-6-25-8-10-31-11-9-25)21(28)16-4-2-5-18(13-16)27(29)30;/h2,4-5,12-14H,3,6-11H2,1H3;1H.

What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide;hydrochloride?

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide;hydrochloride has a molecular weight of 511.43 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 44932559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).