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

C25H30F2N4O5S — CID 21086873

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

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(methanesulfonamido)-4-methyl-1,3-oxazole-2-carboxamide (PubChem CID 21086873) has the molecular formula C25H30F2N4O5S and a molecular weight of 536.60 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(methanesulfonamido)-4-methyl-1,3-oxazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(methanesulfonamido)-4-methyl-1,3-oxazole-2-carboxamide
• PubChem CID: 21086873
• Molecular Formula: C25H30F2N4O5S
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.19
• IUPAC Name: N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(methanesulfonamido)-4-methyl-1,3-oxazole-2-carboxamide
• SMILES: CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2nc(C)c(NS(C)(=O)=O)o2)c1
• InChI: InChI=1S/C25H30F2N4O5S/c1-4-16-6-5-7-17(8-16)13-28-14-22(32)21(11-18-9-19(26)12-20(27)10-18)30-23(33)25-29-15(2)24(36-25)31-37(3,34)35/h5-10,12,21-22,28,31-32H,4,11,13-14H2,1-3H3,(H,30,33)
• InChIKey: BHOJBJXRRUJWQF-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 133.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(methanesulfonamido)-4-methyl-1,3-oxazole-2-carboxamide (CID 21086873) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(methanesulfonamido)-4-methyl-1,3-oxazole-2-carboxamide.

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

The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(methanesulfonamido)-4-methyl-1,3-oxazole-2-carboxamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2nc(C)c(NS(C)(=O)=O)o2)c1.

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

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

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

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(methanesulfonamido)-4-methyl-1,3-oxazole-2-carboxamide has a molecular weight of 536.60 g/mol, XLogP of 2.69, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(methanesulfonamido)-4-methyl-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 21086873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).