3,5-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C22H18N4O3S — CID 43986453

About 3,5-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

3,5-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43986453) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 3,5-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3,5-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43986453
• Molecular Formula: C22H18N4O3S
• Molecular Weight: 418.48 g/mol
• Exact Mass: 418.11
• IUPAC Name: 3,5-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: Cc1cc(C)cc(C(=O)N(Cc2ccccn2)c2nc3ccc([N+](=O)[O-])cc3s2)c1
• InChI: InChI=1S/C22H18N4O3S/c1-14-9-15(2)11-16(10-14)21(27)25(13-17-5-3-4-8-23-17)22-24-19-7-6-18(26(28)29)12-20(19)30-22/h3-12H,13H2,1-2H3
• InChIKey: HJAZBFKLTKTWJI-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 3,5-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 3,5-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 43986453) is 3,5-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for 3,5-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for 3,5-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is Cc1cc(C)cc(C(=O)N(Cc2ccccn2)c2nc3ccc([N+](=O)[O-])cc3s2)c1.

What is the InChIKey of 3,5-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

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

What are the key properties of 3,5-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

3,5-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-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 3,5-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43986453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).