1-[4-[4-[5-(2-benzylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C31H30F3N5O2S — CID 59570269

About 1-[4-[4-[5-(2-benzylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[4-[4-[5-(2-benzylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 59570269) has the molecular formula C31H30F3N5O2S and a molecular weight of 593.68 g/mol. Its IUPAC name is 1-[4-[4-[5-(2-benzylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[5-(2-benzylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
• PubChem CID: 59570269
• Molecular Formula: C31H30F3N5O2S
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.21
• IUPAC Name: 1-[4-[4-[5-(2-benzylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
• SMILES: Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(C3=NOC(c4ccccc4Cc4ccccc4)C3)cs2)CC1
• InChI: InChI=1S/C31H30F3N5O2S/c1-20-15-28(31(32,33)34)36-39(20)18-29(40)38-13-11-22(12-14-38)30-35-26(19-42-30)25-17-27(41-37-25)24-10-6-5-9-23(24)16-21-7-3-2-4-8-21/h2-10,15,19,22,27H,11-14,16-18H2,1H3
• InChIKey: QBCUNQAUCHTWPK-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 72.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-(2-benzylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[5-(2-benzylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 59570269) is 1-[4-[4-[5-(2-benzylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[5-(2-benzylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[5-(2-benzylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(C3=NOC(c4ccccc4Cc4ccccc4)C3)cs2)CC1.

What is the InChIKey of 1-[4-[4-[5-(2-benzylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The InChIKey is QBCUNQAUCHTWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O2S/c1-20-15-28(31(32,33)34)36-39(20)18-29(40)38-13-11-22(12-14-38)30-35-26(19-42-30)25-17-27(41-37-25)24-10-6-5-9-23(24)16-21-7-3-2-4-8-21/h2-10,15,19,22,27H,11-14,16-18H2,1H3.

What are the key properties of 1-[4-[4-[5-(2-benzylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

1-[4-[4-[5-(2-benzylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 593.68 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[5-(2-benzylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 59570269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).