N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide

C27H30N4O3S — CID 108738284

About N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide

N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide (PubChem CID 108738284) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
• PubChem CID: 108738284
• Molecular Formula: C27H30N4O3S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.20
• IUPAC Name: N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
• SMILES: COc1ccc(-c2nc(NC(=O)C3CC(=O)N(c4ccc(N5CCCC5)cc4)C3)sc2C)cc1C
• InChI: InChI=1S/C27H30N4O3S/c1-17-14-19(6-11-23(17)34-3)25-18(2)35-27(28-25)29-26(33)20-15-24(32)31(16-20)22-9-7-21(8-10-22)30-12-4-5-13-30/h6-11,14,20H,4-5,12-13,15-16H2,1-3H3,(H,28,29,33)
• InChIKey: GTWDMAJUCZUPIB-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide?

The IUPAC name of N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide (CID 108738284) is N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide?

The canonical SMILES for N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide is COc1ccc(-c2nc(NC(=O)C3CC(=O)N(c4ccc(N5CCCC5)cc4)C3)sc2C)cc1C.

What is the InChIKey of N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide?

The InChIKey is GTWDMAJUCZUPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-17-14-19(6-11-23(17)34-3)25-18(2)35-27(28-25)29-26(33)20-15-24(32)31(16-20)22-9-7-21(8-10-22)30-12-4-5-13-30/h6-11,14,20H,4-5,12-13,15-16H2,1-3H3,(H,28,29,33).

What are the key properties of N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide?

N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 490.63 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 108738284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).