N-[4-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-5-yl]phenoxy]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

C26H28N4O5S — CID 142572938

About N-[4-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-5-yl]phenoxy]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

N-[4-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-5-yl]phenoxy]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 142572938) has the molecular formula C26H28N4O5S and a molecular weight of 508.60 g/mol. Its IUPAC name is N-[4-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-5-yl]phenoxy]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-5-yl]phenoxy]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 142572938
• Molecular Formula: C26H28N4O5S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.18
• IUPAC Name: N-[4-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-5-yl]phenoxy]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(C(C(=O)N2CCCC2C(=O)NOc2ccc(-c3scnc3C#CCO)cc2)C(C)C)on1
• InChI: InChI=1S/C26H28N4O5S/c1-16(2)23(22-14-17(3)28-35-22)26(33)30-12-4-7-21(30)25(32)29-34-19-10-8-18(9-11-19)24-20(6-5-13-31)27-15-36-24/h8-11,14-16,21,23,31H,4,7,12-13H2,1-3H3,(H,29,32)
• InChIKey: OKNXGQAABAKONT-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 117.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-5-yl]phenoxy]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[4-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-5-yl]phenoxy]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (CID 142572938) is N-[4-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-5-yl]phenoxy]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[4-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-5-yl]phenoxy]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[4-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-5-yl]phenoxy]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1cc(C(C(=O)N2CCCC2C(=O)NOc2ccc(-c3scnc3C#CCO)cc2)C(C)C)on1.

What is the InChIKey of N-[4-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-5-yl]phenoxy]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is OKNXGQAABAKONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5S/c1-16(2)23(22-14-17(3)28-35-22)26(33)30-12-4-7-21(30)25(32)29-34-19-10-8-18(9-11-19)24-20(6-5-13-31)27-15-36-24/h8-11,14-16,21,23,31H,4,7,12-13H2,1-3H3,(H,29,32).

What are the key properties of N-[4-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-5-yl]phenoxy]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

N-[4-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-5-yl]phenoxy]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 508.60 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-5-yl]phenoxy]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142572938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).