N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide

C27H25N3O3S — CID 55380665

About N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide

N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide (PubChem CID 55380665) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
• PubChem CID: 55380665
• Molecular Formula: C27H25N3O3S
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.16
• IUPAC Name: N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
• SMILES: COc1ccc2nc(N(Cc3ccccc3)C(=O)c3ccc(CN4CCCC4=O)cc3)sc2c1
• InChI: InChI=1S/C27H25N3O3S/c1-33-22-13-14-23-24(16-22)34-27(28-23)30(18-19-6-3-2-4-7-19)26(32)21-11-9-20(10-12-21)17-29-15-5-8-25(29)31/h2-4,6-7,9-14,16H,5,8,15,17-18H2,1H3
• InChIKey: IPZUSDCKLWIABO-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 62.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?

The IUPAC name of N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide (CID 55380665) is N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide.

What is the SMILES notation for N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?

The canonical SMILES for N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide is COc1ccc2nc(N(Cc3ccccc3)C(=O)c3ccc(CN4CCCC4=O)cc3)sc2c1.

What is the InChIKey of N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?

The InChIKey is IPZUSDCKLWIABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-33-22-13-14-23-24(16-22)34-27(28-23)30(18-19-6-3-2-4-7-19)26(32)21-11-9-20(10-12-21)17-29-15-5-8-25(29)31/h2-4,6-7,9-14,16H,5,8,15,17-18H2,1H3.

What are the key properties of N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?

N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide has a molecular weight of 471.58 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide is sourced from PubChem (CID 55380665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).