N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide

C26H31N5O6S — CID 43998339

About N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide (PubChem CID 43998339) has the molecular formula C26H31N5O6S and a molecular weight of 541.63 g/mol. Its IUPAC name is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
• PubChem CID: 43998339
• Molecular Formula: C26H31N5O6S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.20
• IUPAC Name: N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
• SMILES: COc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)nc12
• InChI: InChI=1S/C26H31N5O6S/c1-18-3-6-22(35-2)23-24(18)38-26(27-23)30(8-7-28-9-13-36-14-10-28)25(32)19-4-5-20(21(17-19)31(33)34)29-11-15-37-16-12-29/h3-6,17H,7-16H2,1-2H3
• InChIKey: KMZHIFAQFRCFEL-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 110.51 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide?

The IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide (CID 43998339) is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide.

What is the SMILES notation for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide?

The canonical SMILES for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide is COc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)nc12.

What is the InChIKey of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide?

The InChIKey is KMZHIFAQFRCFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O6S/c1-18-3-6-22(35-2)23-24(18)38-26(27-23)30(8-7-28-9-13-36-14-10-28)25(32)19-4-5-20(21(17-19)31(33)34)29-11-15-37-16-12-29/h3-6,17H,7-16H2,1-2H3.

What are the key properties of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide?

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide has a molecular weight of 541.63 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide is sourced from PubChem (CID 43998339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).