N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)benzamide

C27H30N4O4S — CID 29072631

About N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)benzamide

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 29072631) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 29072631
• Molecular Formula: C27H30N4O4S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.20
• IUPAC Name: N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12
• InChI: InChI=1S/C27H30N4O4S/c1-18-7-8-19(2)25-24(18)28-27(36-25)30(12-4-11-29-13-15-35-16-14-29)26(34)20-5-3-6-21(17-20)31-22(32)9-10-23(31)33/h3,5-8,17H,4,9-16H2,1-2H3
• InChIKey: KDJNDXKVZNFVLU-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)benzamide (CID 29072631) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)benzamide is Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12.

What is the InChIKey of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is KDJNDXKVZNFVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-18-7-8-19(2)25-24(18)28-27(36-25)30(12-4-11-29-13-15-35-16-14-29)26(34)20-5-3-6-21(17-20)31-22(32)9-10-23(31)33/h3,5-8,17H,4,9-16H2,1-2H3.

What are the key properties of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 506.63 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 29072631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).