3-(1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-2-methyl-2-phenylpropanamide

C28H27N3O3S — CID 55675201

About 3-(1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-2-methyl-2-phenylpropanamide

3-(1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-2-methyl-2-phenylpropanamide (PubChem CID 55675201) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-2-methyl-2-phenylpropanamide.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-2-methyl-2-phenylpropanamide
• PubChem CID: 55675201
• Molecular Formula: C28H27N3O3S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.18
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-2-methyl-2-phenylpropanamide
• SMILES: COc1ccc(NC(=O)C(C)(Cc2nc3ccccc3s2)c2ccccc2)cc1N1CCCC1=O
• InChI: InChI=1S/C28H27N3O3S/c1-28(19-9-4-3-5-10-19,18-25-30-21-11-6-7-12-24(21)35-25)27(33)29-20-14-15-23(34-2)22(17-20)31-16-8-13-26(31)32/h3-7,9-12,14-15,17H,8,13,16,18H2,1-2H3,(H,29,33)
• InChIKey: WRFUIOUOCHXYLH-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-2-methyl-2-phenylpropanamide (CID 55675201) is 3-(1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-2-methyl-2-phenylpropanamide.

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

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-2-methyl-2-phenylpropanamide is COc1ccc(NC(=O)C(C)(Cc2nc3ccccc3s2)c2ccccc2)cc1N1CCCC1=O.

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

The InChIKey is WRFUIOUOCHXYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-28(19-9-4-3-5-10-19,18-25-30-21-11-6-7-12-24(21)35-25)27(33)29-20-14-15-23(34-2)22(17-20)31-16-8-13-26(31)32/h3-7,9-12,14-15,17H,8,13,16,18H2,1-2H3,(H,29,33).

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

3-(1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-2-methyl-2-phenylpropanamide has a molecular weight of 485.61 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-2-methyl-2-phenylpropanamide is sourced from PubChem (CID 55675201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).