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

C25H30F2N4O5S — CID 21086576

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

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(ethylsulfonylamino)-1,3-oxazole-4-carboxamide (PubChem CID 21086576) has the molecular formula C25H30F2N4O5S and a molecular weight of 536.60 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(ethylsulfonylamino)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(ethylsulfonylamino)-1,3-oxazole-4-carboxamide
• PubChem CID: 21086576
• Molecular Formula: C25H30F2N4O5S
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.19
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(ethylsulfonylamino)-1,3-oxazole-4-carboxamide
• SMILES: CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2coc(NS(=O)(=O)CC)n2)c1
• InChI: InChI=1S/C25H30F2N4O5S/c1-3-16-6-5-7-17(8-16)13-28-14-23(32)21(11-18-9-19(26)12-20(27)10-18)29-24(33)22-15-36-25(30-22)31-37(34,35)4-2/h5-10,12,15,21,23,28,32H,3-4,11,13-14H2,1-2H3,(H,29,33)(H,30,31)/t21-,23+/m0/s1
• InChIKey: OSAZYHNTBSGFCS-JTHBVZDNSA-N
• XLogP: 2.77
• TPSA: 133.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(ethylsulfonylamino)-1,3-oxazole-4-carboxamide (CID 21086576) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(ethylsulfonylamino)-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(ethylsulfonylamino)-1,3-oxazole-4-carboxamide is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2coc(NS(=O)(=O)CC)n2)c1.

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

The InChIKey is OSAZYHNTBSGFCS-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H30F2N4O5S/c1-3-16-6-5-7-17(8-16)13-28-14-23(32)21(11-18-9-19(26)12-20(27)10-18)29-24(33)22-15-36-25(30-22)31-37(34,35)4-2/h5-10,12,15,21,23,28,32H,3-4,11,13-14H2,1-2H3,(H,29,33)(H,30,31)/t21-,23+/m0/s1.

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

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(ethylsulfonylamino)-1,3-oxazole-4-carboxamide has a molecular weight of 536.60 g/mol, XLogP of 2.77, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(ethylsulfonylamino)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 21086576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).