N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(methanesulfonamido)-1,3-oxazole-2-carboxamide

C24H28F2N4O5S — CID 69412536

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(methanesulfonamido)-1,3-oxazole-2-carboxamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(methanesulfonamido)-1,3-oxazole-2-carboxamide (PubChem CID 69412536) has the molecular formula C24H28F2N4O5S and a molecular weight of 522.57 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(methanesulfonamido)-1,3-oxazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(methanesulfonamido)-1,3-oxazole-2-carboxamide
• PubChem CID: 69412536
• Molecular Formula: C24H28F2N4O5S
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.17
• IUPAC Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(methanesulfonamido)-1,3-oxazole-2-carboxamide
• SMILES: CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ncc(NS(C)(=O)=O)o2)c1
• InChI: InChI=1S/C24H28F2N4O5S/c1-3-15-5-4-6-16(7-15)12-27-13-21(31)20(10-17-8-18(25)11-19(26)9-17)29-23(32)24-28-14-22(35-24)30-36(2,33)34/h4-9,11,14,20-21,27,30-31H,3,10,12-13H2,1-2H3,(H,29,32)/t20-,21-/m0/s1
• InChIKey: SJTQOCDSXCQWAN-SFTDATJTSA-N
• XLogP: 2.38
• TPSA: 133.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(methanesulfonamido)-1,3-oxazole-2-carboxamide?

The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(methanesulfonamido)-1,3-oxazole-2-carboxamide (CID 69412536) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(methanesulfonamido)-1,3-oxazole-2-carboxamide.

What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(methanesulfonamido)-1,3-oxazole-2-carboxamide?

The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(methanesulfonamido)-1,3-oxazole-2-carboxamide is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ncc(NS(C)(=O)=O)o2)c1.

What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(methanesulfonamido)-1,3-oxazole-2-carboxamide?

The InChIKey is SJTQOCDSXCQWAN-SFTDATJTSA-N. The full InChI is InChI=1S/C24H28F2N4O5S/c1-3-15-5-4-6-16(7-15)12-27-13-21(31)20(10-17-8-18(25)11-19(26)9-17)29-23(32)24-28-14-22(35-24)30-36(2,33)34/h4-9,11,14,20-21,27,30-31H,3,10,12-13H2,1-2H3,(H,29,32)/t20-,21-/m0/s1.

What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(methanesulfonamido)-1,3-oxazole-2-carboxamide?

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(methanesulfonamido)-1,3-oxazole-2-carboxamide has a molecular weight of 522.57 g/mol, XLogP of 2.38, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(methanesulfonamido)-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 69412536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).