N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxamide

C29H30F5N5O5S — CID 156774437

About N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxamide

N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxamide (PubChem CID 156774437) has the molecular formula C29H30F5N5O5S and a molecular weight of 655.65 g/mol. Its IUPAC name is N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxamide
• PubChem CID: 156774437
• Molecular Formula: C29H30F5N5O5S
• Molecular Weight: 655.65 g/mol
• Exact Mass: 655.19
• IUPAC Name: N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxamide
• SMILES: CCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2cnc(N3CCN(Cc4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)o2)cc1
• InChI: InChI=1S/C29H30F5N5O5S/c1-2-45(41,42)23-9-5-20(6-10-23)24(11-12-35)37-26(40)25-15-36-28(44-25)39-14-13-38(17-22(39)18-43-27(30)31)16-19-3-7-21(8-4-19)29(32,33)34/h3-10,15,22,24,27H,2,11,13-14,16-18H2,1H3,(H,37,40)/t22-,24-/m0/s1
• InChIKey: DNTIPHRGQSFCFX-UPVQGACJSA-N
• XLogP: 4.80
• TPSA: 128.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.65
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxamide (CID 156774437) is N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxamide is CCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2cnc(N3CCN(Cc4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)o2)cc1.

What is the InChIKey of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxamide?

The InChIKey is DNTIPHRGQSFCFX-UPVQGACJSA-N. The full InChI is InChI=1S/C29H30F5N5O5S/c1-2-45(41,42)23-9-5-20(6-10-23)24(11-12-35)37-26(40)25-15-36-28(44-25)39-14-13-38(17-22(39)18-43-27(30)31)16-19-3-7-21(8-4-19)29(32,33)34/h3-10,15,22,24,27H,2,11,13-14,16-18H2,1H3,(H,37,40)/t22-,24-/m0/s1.

What are the key properties of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxamide?

N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxamide has a molecular weight of 655.65 g/mol, XLogP of 4.80, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 156774437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).