methanethiol;1-[4-[4-[5-(2-methylphenyl)-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

C26H30F3N5O2S2 — CID 143838734

About methanethiol;1-[4-[4-[5-(2-methylphenyl)-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

methanethiol;1-[4-[4-[5-(2-methylphenyl)-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 143838734) has the molecular formula C26H30F3N5O2S2 and a molecular weight of 565.69 g/mol. Its IUPAC name is methanethiol;1-[4-[4-[5-(2-methylphenyl)-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: methanethiol;1-[4-[4-[5-(2-methylphenyl)-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: 143838734
• Molecular Formula: C26H30F3N5O2S2
• Molecular Weight: 565.69 g/mol
• Exact Mass: 565.18
• IUPAC Name: methanethiol;1-[4-[4-[5-(2-methylphenyl)-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: CS.Cc1ccccc1C1CC(c2csc(C3CCN(C(=O)Cn4nc(C(F)(F)F)cc4C)CC3)n2)=NO1
• InChI: InChI=1S/C25H26F3N5O2S.CH4S/c1-15-5-3-4-6-18(15)21-12-19(31-35-21)20-14-36-24(29-20)17-7-9-32(10-8-17)23(34)13-33-16(2)11-22(30-33)25(26,27)28;1-2/h3-6,11,14,17,21H,7-10,12-13H2,1-2H3;2H,1H3
• InChIKey: DXWRLTXVFVZCFJ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 72.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.69
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanethiol;1-[4-[4-[5-(2-methylphenyl)-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 methanethiol;1-[4-[4-[5-(2-methylphenyl)-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 143838734) is methanethiol;1-[4-[4-[5-(2-methylphenyl)-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 methanethiol;1-[4-[4-[5-(2-methylphenyl)-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 methanethiol;1-[4-[4-[5-(2-methylphenyl)-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 CS.Cc1ccccc1C1CC(c2csc(C3CCN(C(=O)Cn4nc(C(F)(F)F)cc4C)CC3)n2)=NO1.

What is the InChIKey of methanethiol;1-[4-[4-[5-(2-methylphenyl)-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 DXWRLTXVFVZCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2S.CH4S/c1-15-5-3-4-6-18(15)21-12-19(31-35-21)20-14-36-24(29-20)17-7-9-32(10-8-17)23(34)13-33-16(2)11-22(30-33)25(26,27)28;1-2/h3-6,11,14,17,21H,7-10,12-13H2,1-2H3;2H,1H3.

What are the key properties of methanethiol;1-[4-[4-[5-(2-methylphenyl)-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?

methanethiol;1-[4-[4-[5-(2-methylphenyl)-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 565.69 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methanethiol;1-[4-[4-[5-(2-methylphenyl)-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 143838734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).