N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

C29H30N4O5S2 — CID 44945998

About N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 44945998) has the molecular formula C29H30N4O5S2 and a molecular weight of 578.72 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

• Compound Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
• PubChem CID: 44945998
• Molecular Formula: C29H30N4O5S2
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.17
• IUPAC Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
• SMILES: COc1ccc(/C=N/N(C(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)c2nc3ccc(OC)cc3s2)cc1
• InChI: InChI=1S/C29H30N4O5S2/c1-20-6-4-5-17-32(20)40(35,36)25-14-9-22(10-15-25)28(34)33(30-19-21-7-11-23(37-2)12-8-21)29-31-26-16-13-24(38-3)18-27(26)39-29/h7-16,18-20H,4-6,17H2,1-3H3/b30-19+
• InChIKey: DJIJHBNWZGXMBF-NDZAJKAJSA-N
• XLogP: 5.56
• TPSA: 101.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	5.56
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 N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?

The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (CID 44945998) is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.

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

The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is COc1ccc(/C=N/N(C(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)c2nc3ccc(OC)cc3s2)cc1.

What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?

The InChIKey is DJIJHBNWZGXMBF-NDZAJKAJSA-N. The full InChI is InChI=1S/C29H30N4O5S2/c1-20-6-4-5-17-32(20)40(35,36)25-14-9-22(10-15-25)28(34)33(30-19-21-7-11-23(37-2)12-8-21)29-31-26-16-13-24(38-3)18-27(26)39-29/h7-16,18-20H,4-6,17H2,1-3H3/b30-19+.

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

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 578.72 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 44945998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).