4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide

C32H36N4O7S2 — CID 44945440

About 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (PubChem CID 44945440) has the molecular formula C32H36N4O7S2 and a molecular weight of 652.80 g/mol. Its IUPAC name is 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
• PubChem CID: 44945440
• Molecular Formula: C32H36N4O7S2
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.20
• IUPAC Name: 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
• SMILES: COc1ccc2nc(N(/N=C/c3cc(OC)c(OC)c(OC)c3)C(=O)c3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3)sc2c1
• InChI: InChI=1S/C32H36N4O7S2/c1-20-13-21(2)19-35(18-20)45(38,39)25-10-7-23(8-11-25)31(37)36(32-34-26-12-9-24(40-3)16-29(26)44-32)33-17-22-14-27(41-4)30(43-6)28(15-22)42-5/h7-12,14-17,20-21H,13,18-19H2,1-6H3/b33-17+
• InChIKey: BJBMMAVBQQFCBL-ATZGPIRCSA-N
• XLogP: 5.68
• TPSA: 119.86 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?

The IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (CID 44945440) is 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.

What is the SMILES notation for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?

The canonical SMILES for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is COc1ccc2nc(N(/N=C/c3cc(OC)c(OC)c(OC)c3)C(=O)c3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3)sc2c1.

What is the InChIKey of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?

The InChIKey is BJBMMAVBQQFCBL-ATZGPIRCSA-N. The full InChI is InChI=1S/C32H36N4O7S2/c1-20-13-21(2)19-35(18-20)45(38,39)25-10-7-23(8-11-25)31(37)36(32-34-26-12-9-24(40-3)16-29(26)44-32)33-17-22-14-27(41-4)30(43-6)28(15-22)42-5/h7-12,14-17,20-21H,13,18-19H2,1-6H3/b33-17+.

What are the key properties of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide has a molecular weight of 652.80 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 44945440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).