3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,3-thiazol-2-yl]benzamide

C28H24N4O5S2 — CID 142720288

About 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,3-thiazol-2-yl]benzamide

3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 142720288) has the molecular formula C28H24N4O5S2 and a molecular weight of 560.66 g/mol. Its IUPAC name is 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,3-thiazol-2-yl]benzamide
• PubChem CID: 142720288
• Molecular Formula: C28H24N4O5S2
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.12
• IUPAC Name: 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,3-thiazol-2-yl]benzamide
• SMILES: C#CCNC(=O)Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1
• InChI: InChI=1S/C28H24N4O5S2/c1-4-11-29-25(33)16-21-17-38-28(31-21)32-27(34)20-13-19(26-18(2)6-5-12-30-26)14-23(15-20)37-22-7-9-24(10-8-22)39(3,35)36/h1,5-10,12-15,17H,11,16H2,2-3H3,(H,29,33)(H,31,32,34)
• InChIKey: OLAPCVVQBAAQSO-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 127.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,3-thiazol-2-yl]benzamide (CID 142720288) is 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,3-thiazol-2-yl]benzamide is C#CCNC(=O)Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1.

What is the InChIKey of 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,3-thiazol-2-yl]benzamide?

The InChIKey is OLAPCVVQBAAQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O5S2/c1-4-11-29-25(33)16-21-17-38-28(31-21)32-27(34)20-13-19(26-18(2)6-5-12-30-26)14-23(15-20)37-22-7-9-24(10-8-22)39(3,35)36/h1,5-10,12-15,17H,11,16H2,2-3H3,(H,29,33)(H,31,32,34).

What are the key properties of 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,3-thiazol-2-yl]benzamide?

3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 560.66 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 142720288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).