N-[[4-(4-bromo-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

C28H29BrN4O3S — CID 168901734

About N-[[4-(4-bromo-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

N-[[4-(4-bromo-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 168901734) has the molecular formula C28H29BrN4O3S and a molecular weight of 581.54 g/mol. Its IUPAC name is N-[[4-(4-bromo-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(4-bromo-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 168901734
• Molecular Formula: C28H29BrN4O3S
• Molecular Weight: 581.54 g/mol
• Exact Mass: 580.11
• IUPAC Name: N-[[4-(4-bromo-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C(C(=O)N1CCCC1C(=O)NCc1ccc(-c2scnc2Br)cc1)N1Cc2ccccc2C1=O
• InChI: InChI=1S/C28H29BrN4O3S/c1-17(2)23(33-15-20-6-3-4-7-21(20)27(33)35)28(36)32-13-5-8-22(32)26(34)30-14-18-9-11-19(12-10-18)24-25(29)31-16-37-24/h3-4,6-7,9-12,16-17,22-23H,5,8,13-15H2,1-2H3,(H,30,34)
• InChIKey: JXKAJZBUWKIFPV-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.54
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromo-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[[4-(4-bromo-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (CID 168901734) is N-[[4-(4-bromo-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[[4-(4-bromo-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[[4-(4-bromo-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is CC(C)C(C(=O)N1CCCC1C(=O)NCc1ccc(-c2scnc2Br)cc1)N1Cc2ccccc2C1=O.

What is the InChIKey of N-[[4-(4-bromo-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is JXKAJZBUWKIFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN4O3S/c1-17(2)23(33-15-20-6-3-4-7-21(20)27(33)35)28(36)32-13-5-8-22(32)26(34)30-14-18-9-11-19(12-10-18)24-25(29)31-16-37-24/h3-4,6-7,9-12,16-17,22-23H,5,8,13-15H2,1-2H3,(H,30,34).

What are the key properties of N-[[4-(4-bromo-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

N-[[4-(4-bromo-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 581.54 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-bromo-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168901734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).