4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide

C26H26N4O4S3 — CID 44945595

About 4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide

4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide (PubChem CID 44945595) has the molecular formula C26H26N4O4S3 and a molecular weight of 554.72 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
• PubChem CID: 44945595
• Molecular Formula: C26H26N4O4S3
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.11
• IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
• SMILES: COc1ccc2nc(N(/N=C/c3cccs3)C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)sc2c1
• InChI: InChI=1S/C26H26N4O4S3/c1-34-20-10-13-23-24(17-20)36-26(28-23)30(27-18-21-7-6-16-35-21)25(31)19-8-11-22(12-9-19)37(32,33)29-14-4-2-3-5-15-29/h6-13,16-18H,2-5,14-15H2,1H3/b27-18+
• InChIKey: MSDKDGJSNJQYMY-OVVQPSECSA-N
• XLogP: 5.61
• TPSA: 92.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?

The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide (CID 44945595) is 4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide.

What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?

The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide is COc1ccc2nc(N(/N=C/c3cccs3)C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)sc2c1.

What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?

The InChIKey is MSDKDGJSNJQYMY-OVVQPSECSA-N. The full InChI is InChI=1S/C26H26N4O4S3/c1-34-20-10-13-23-24(17-20)36-26(28-23)30(27-18-21-7-6-16-35-21)25(31)19-8-11-22(12-9-19)37(32,33)29-14-4-2-3-5-15-29/h6-13,16-18H,2-5,14-15H2,1H3/b27-18+.

What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?

4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide has a molecular weight of 554.72 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 44945595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).