1-(2-methoxy-5-methylphenyl)-5-oxo-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrrolidine-3-carboxamide

C27H24N4O3S — CID 108810582

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

1-(2-methoxy-5-methylphenyl)-5-oxo-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 108810582) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-5-oxo-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2-methoxy-5-methylphenyl)-5-oxo-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrrolidine-3-carboxamide
• PubChem CID: 108810582
• Molecular Formula: C27H24N4O3S
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.16
• IUPAC Name: 1-(2-methoxy-5-methylphenyl)-5-oxo-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrrolidine-3-carboxamide
• SMILES: COc1ccc(C)cc1N1CC(C(=O)Nc2cccc(-c3csc(-c4cccnc4)n3)c2)CC1=O
• InChI: InChI=1S/C27H24N4O3S/c1-17-8-9-24(34-2)23(11-17)31-15-20(13-25(31)32)26(33)29-21-7-3-5-18(12-21)22-16-35-27(30-22)19-6-4-10-28-14-19/h3-12,14,16,20H,13,15H2,1-2H3,(H,29,33)
• InChIKey: GUFIKBSQXFYVIP-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 84.42 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	484.58
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(2-methoxy-5-methylphenyl)-5-oxo-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrrolidine-3-carboxamide (CID 108810582) is 1-(2-methoxy-5-methylphenyl)-5-oxo-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrrolidine-3-carboxamide.

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

The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-5-oxo-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrrolidine-3-carboxamide is COc1ccc(C)cc1N1CC(C(=O)Nc2cccc(-c3csc(-c4cccnc4)n3)c2)CC1=O.

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

The InChIKey is GUFIKBSQXFYVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-17-8-9-24(34-2)23(11-17)31-15-20(13-25(31)32)26(33)29-21-7-3-5-18(12-21)22-16-35-27(30-22)19-6-4-10-28-14-19/h3-12,14,16,20H,13,15H2,1-2H3,(H,29,33).

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

1-(2-methoxy-5-methylphenyl)-5-oxo-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 484.58 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxy-5-methylphenyl)-5-oxo-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 108810582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).