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

C25H23N5O5S — CID 43987253

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

N-(4-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43987253) has the molecular formula C25H23N5O5S and a molecular weight of 505.56 g/mol. Its IUPAC name is N-(4-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(4-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43987253
• Molecular Formula: C25H23N5O5S
• Molecular Weight: 505.56 g/mol
• Exact Mass: 505.14
• IUPAC Name: N-(4-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-2-ylmethyl)benzamide
• SMILES: COc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)nc12
• InChI: InChI=1S/C25H23N5O5S/c1-34-21-6-4-7-22-23(21)27-25(36-22)29(16-18-5-2-3-10-26-18)24(31)17-8-9-19(20(15-17)30(32)33)28-11-13-35-14-12-28/h2-10,15H,11-14,16H2,1H3
• InChIKey: VYGKLYUMEADPML-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 110.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.56
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of N-(4-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-2-ylmethyl)benzamide (CID 43987253) is N-(4-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for N-(4-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-2-ylmethyl)benzamide is COc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)nc12.

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

The InChIKey is VYGKLYUMEADPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O5S/c1-34-21-6-4-7-22-23(21)27-25(36-22)29(16-18-5-2-3-10-26-18)24(31)17-8-9-19(20(15-17)30(32)33)28-11-13-35-14-12-28/h2-10,15H,11-14,16H2,1H3.

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

N-(4-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 505.56 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43987253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).