N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-5-methyl-1,3-oxazole-4-carboxamide

C24H28F2N4O6S — CID 21094742

About N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-5-methyl-1,3-oxazole-4-carboxamide

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-5-methyl-1,3-oxazole-4-carboxamide (PubChem CID 21094742) has the molecular formula C24H28F2N4O6S and a molecular weight of 538.57 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-5-methyl-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-5-methyl-1,3-oxazole-4-carboxamide
• PubChem CID: 21094742
• Molecular Formula: C24H28F2N4O6S
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.17
• IUPAC Name: N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-5-methyl-1,3-oxazole-4-carboxamide
• SMILES: COc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2nc(NS(C)(=O)=O)oc2C)c1
• InChI: InChI=1S/C24H28F2N4O6S/c1-14-22(29-24(36-14)30-37(3,33)34)23(32)28-20(10-16-7-17(25)11-18(26)8-16)21(31)13-27-12-15-5-4-6-19(9-15)35-2/h4-9,11,20-21,27,31H,10,12-13H2,1-3H3,(H,28,32)(H,29,30)
• InChIKey: ZZOOVKIEBLYRQJ-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 142.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-5-methyl-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-5-methyl-1,3-oxazole-4-carboxamide (CID 21094742) is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-5-methyl-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-5-methyl-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-5-methyl-1,3-oxazole-4-carboxamide is COc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2nc(NS(C)(=O)=O)oc2C)c1.

What is the InChIKey of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-5-methyl-1,3-oxazole-4-carboxamide?

The InChIKey is ZZOOVKIEBLYRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O6S/c1-14-22(29-24(36-14)30-37(3,33)34)23(32)28-20(10-16-7-17(25)11-18(26)8-16)21(31)13-27-12-15-5-4-6-19(9-15)35-2/h4-9,11,20-21,27,31H,10,12-13H2,1-3H3,(H,28,32)(H,29,30).

What are the key properties of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-5-methyl-1,3-oxazole-4-carboxamide?

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-5-methyl-1,3-oxazole-4-carboxamide has a molecular weight of 538.57 g/mol, XLogP of 2.13, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-5-methyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 21094742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).