3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide;3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide

C41H52N4O13S2 — CID 158550941

About 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide;3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide

3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide;3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide (PubChem CID 158550941) has the molecular formula C41H52N4O13S2 and a molecular weight of 873.02 g/mol. Its IUPAC name is 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide;3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide.

Molecular Properties

• Compound Name: 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide;3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide
• PubChem CID: 158550941
• Molecular Formula: C41H52N4O13S2
• Molecular Weight: 873.02 g/mol
• Exact Mass: 872.30
• IUPAC Name: 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide;3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide
• SMILES: CC#CCOc1ccc(C2=NOC(CC(C)(C(=O)NO)S(C)(=O)=O)C2)cc1.CC#CCOc1ccc(C2=NOC(CC(C)(C(=O)NOC3CCCCO3)S(C)(=O)=O)C2)cc1
• InChI: InChI=1S/C23H30N2O7S.C18H22N2O6S/c1-4-5-13-29-18-11-9-17(10-12-18)20-15-19(31-24-20)16-23(2,33(3,27)28)22(26)25-32-21-8-6-7-14-30-21;1-4-5-10-25-14-8-6-13(7-9-14)16-11-15(26-20-16)12-18(2,17(21)19-22)27(3,23)24/h9-12,19,21H,6-8,13-16H2,1-3H3,(H,25,26);6-9,15,22H,10-12H2,1-3H3,(H,19,21)
• InChIKey: HPSAEIKMZDOHNS-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 226.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.02
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide;3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide?

The IUPAC name of 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide;3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide (CID 158550941) is 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide;3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide.

What is the SMILES notation for 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide;3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide?

The canonical SMILES for 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide;3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide is CC#CCOc1ccc(C2=NOC(CC(C)(C(=O)NO)S(C)(=O)=O)C2)cc1.CC#CCOc1ccc(C2=NOC(CC(C)(C(=O)NOC3CCCCO3)S(C)(=O)=O)C2)cc1.

What is the InChIKey of 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide;3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide?

The InChIKey is HPSAEIKMZDOHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O7S.C18H22N2O6S/c1-4-5-13-29-18-11-9-17(10-12-18)20-15-19(31-24-20)16-23(2,33(3,27)28)22(26)25-32-21-8-6-7-14-30-21;1-4-5-10-25-14-8-6-13(7-9-14)16-11-15(26-20-16)12-18(2,17(21)19-22)27(3,23)24/h9-12,19,21H,6-8,13-16H2,1-3H3,(H,25,26);6-9,15,22H,10-12H2,1-3H3,(H,19,21).

What are the key properties of 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide;3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide?

3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide;3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide has a molecular weight of 873.02 g/mol, XLogP of 3.63, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide;3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide is sourced from PubChem (CID 158550941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).