N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-2-ylmethyl)benzamide

C26H25N5O3S — CID 43987196

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

N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43987196) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43987196
• Molecular Formula: C26H25N5O3S
• Molecular Weight: 487.59 g/mol
• Exact Mass: 487.17
• IUPAC Name: N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-2-ylmethyl)benzamide
• SMILES: Cc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)nc12
• InChI: InChI=1S/C26H25N5O3S/c1-18-8-7-10-23-24(18)28-26(35-23)30(17-20-9-3-4-13-27-20)25(32)19-11-12-21(22(16-19)31(33)34)29-14-5-2-6-15-29/h3-4,7-13,16H,2,5-6,14-15,17H2,1H3
• InChIKey: LPOGJGDUBFZVPC-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 92.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.59
LogP ≤ 5	5.75
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-(4-methyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-2-ylmethyl)benzamide (CID 43987196) is N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-2-ylmethyl)benzamide is Cc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)nc12.

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

The InChIKey is LPOGJGDUBFZVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-18-8-7-10-23-24(18)28-26(35-23)30(17-20-9-3-4-13-27-20)25(32)19-11-12-21(22(16-19)31(33)34)29-14-5-2-6-15-29/h3-4,7-13,16H,2,5-6,14-15,17H2,1H3.

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

N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 487.59 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43987196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).