4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

C27H28N4O5S2 — CID 44945556

About 4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 44945556) has the molecular formula C27H28N4O5S2 and a molecular weight of 552.68 g/mol. Its IUPAC name is 4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 44945556
• Molecular Formula: C27H28N4O5S2
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.15
• IUPAC Name: 4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccco2)c2nc3ccc(OC)cc3s2)cc1
• InChI: InChI=1S/C27H28N4O5S2/c1-3-20-7-4-5-15-30(20)38(33,34)23-12-9-19(10-13-23)26(32)31(28-18-22-8-6-16-36-22)27-29-24-14-11-21(35-2)17-25(24)37-27/h6,8-14,16-18,20H,3-5,7,15H2,1-2H3/b28-18+
• InChIKey: QYYXWOBIYDCIQL-MTDXEUNCSA-N
• XLogP: 5.53
• TPSA: 105.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	5.53
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-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (CID 44945556) is 4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.

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

The canonical SMILES for 4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccco2)c2nc3ccc(OC)cc3s2)cc1.

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

The InChIKey is QYYXWOBIYDCIQL-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H28N4O5S2/c1-3-20-7-4-5-15-30(20)38(33,34)23-12-9-19(10-13-23)26(32)31(28-18-22-8-6-16-36-22)27-29-24-14-11-21(35-2)17-25(24)37-27/h6,8-14,16-18,20H,3-5,7,15H2,1-2H3/b28-18+.

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

4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 552.68 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 44945556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).