N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide

C22H18N4O3S — CID 40995783

About N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40995783) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 40995783
• Molecular Formula: C22H18N4O3S
• Molecular Weight: 418.48 g/mol
• Exact Mass: 418.11
• IUPAC Name: N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
• SMILES: Cc1ccc2sc(N(Cc3cccnc3)C(=O)c3cccc([N+](=O)[O-])c3)nc2c1C
• InChI: InChI=1S/C22H18N4O3S/c1-14-8-9-19-20(15(14)2)24-22(30-19)25(13-16-5-4-10-23-12-16)21(27)17-6-3-7-18(11-17)26(28)29/h3-12H,13H2,1-2H3
• InChIKey: TXYJMLUWGMDYSP-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 89.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.48
LogP ≤ 5	5.06
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-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide (CID 40995783) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide is Cc1ccc2sc(N(Cc3cccnc3)C(=O)c3cccc([N+](=O)[O-])c3)nc2c1C.

What is the InChIKey of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is TXYJMLUWGMDYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-14-8-9-19-20(15(14)2)24-22(30-19)25(13-16-5-4-10-23-12-16)21(27)17-6-3-7-18(11-17)26(28)29/h3-12H,13H2,1-2H3.

What are the key properties of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide?

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 418.48 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40995783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).