N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide

C26H25N5O4S — CID 43967618

About N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43967618) has the molecular formula C26H25N5O4S and a molecular weight of 503.58 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43967618
• Molecular Formula: C26H25N5O4S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.16
• IUPAC Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)sc2c1
• InChI: InChI=1S/C26H25N5O4S/c1-35-20-8-9-21-24(15-20)36-26(28-21)30(17-18-6-5-11-27-16-18)25(32)19-7-10-22(23(14-19)31(33)34)29-12-3-2-4-13-29/h5-11,14-16H,2-4,12-13,17H2,1H3
• InChIKey: JYRDWMQEXGMBBP-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 101.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide (CID 43967618) is N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide is COc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)sc2c1.

What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is JYRDWMQEXGMBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4S/c1-35-20-8-9-21-24(15-20)36-26(28-21)30(17-18-6-5-11-27-16-18)25(32)19-7-10-22(23(14-19)31(33)34)29-12-3-2-4-13-29/h5-11,14-16H,2-4,12-13,17H2,1H3.

What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide?

N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 503.58 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43967618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).