N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide

C27H25BrN4O4S2 — CID 44945217

About N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide

N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 44945217) has the molecular formula C27H25BrN4O4S2 and a molecular weight of 613.56 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
• PubChem CID: 44945217
• Molecular Formula: C27H25BrN4O4S2
• Molecular Weight: 613.56 g/mol
• Exact Mass: 612.05
• IUPAC Name: N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
• SMILES: COc1ccc2nc(N(/N=C/c3ccc(Br)cc3)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2c1
• InChI: InChI=1S/C27H25BrN4O4S2/c1-36-22-11-14-24-25(17-22)37-27(30-24)32(29-18-19-5-9-21(28)10-6-19)26(33)20-7-12-23(13-8-20)38(34,35)31-15-3-2-4-16-31/h5-14,17-18H,2-4,15-16H2,1H3/b29-18+
• InChIKey: OAQDQDNCIWGGLC-RDRPBHBLSA-N
• XLogP: 5.92
• TPSA: 92.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.56
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide?

The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide (CID 44945217) is N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide.

What is the SMILES notation for N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide?

The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide is COc1ccc2nc(N(/N=C/c3ccc(Br)cc3)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2c1.

What is the InChIKey of N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide?

The InChIKey is OAQDQDNCIWGGLC-RDRPBHBLSA-N. The full InChI is InChI=1S/C27H25BrN4O4S2/c1-36-22-11-14-24-25(17-22)37-27(30-24)32(29-18-19-5-9-21(28)10-6-19)26(33)20-7-12-23(13-8-20)38(34,35)31-15-3-2-4-16-31/h5-14,17-18H,2-4,15-16H2,1H3/b29-18+.

What are the key properties of N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide?

N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 613.56 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 44945217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).