2-(3-methylsulfanylpyrazin-2-yl)oxy-1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

C24H22Cl3N5O3S2 — CID 156739118

About 2-(3-methylsulfanylpyrazin-2-yl)oxy-1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

2-(3-methylsulfanylpyrazin-2-yl)oxy-1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 156739118) has the molecular formula C24H22Cl3N5O3S2 and a molecular weight of 598.97 g/mol. Its IUPAC name is 2-(3-methylsulfanylpyrazin-2-yl)oxy-1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3-methylsulfanylpyrazin-2-yl)oxy-1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 156739118
• Molecular Formula: C24H22Cl3N5O3S2
• Molecular Weight: 598.97 g/mol
• Exact Mass: 597.02
• IUPAC Name: 2-(3-methylsulfanylpyrazin-2-yl)oxy-1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• SMILES: CSc1nccnc1OCC(=O)N1CCC(c2nc(C3=NOC(c4c(Cl)cc(Cl)cc4Cl)C3)cs2)CC1
• InChI: InChI=1S/C24H22Cl3N5O3S2/c1-36-24-22(28-4-5-29-24)34-11-20(33)32-6-2-13(3-7-32)23-30-18(12-37-23)17-10-19(35-31-17)21-15(26)8-14(25)9-16(21)27/h4-5,8-9,12-13,19H,2-3,6-7,10-11H2,1H3
• InChIKey: QBOOGRDSXKCWMS-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 89.80 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.97
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylpyrazin-2-yl)oxy-1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2-(3-methylsulfanylpyrazin-2-yl)oxy-1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 156739118) is 2-(3-methylsulfanylpyrazin-2-yl)oxy-1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-(3-methylsulfanylpyrazin-2-yl)oxy-1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-(3-methylsulfanylpyrazin-2-yl)oxy-1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is CSc1nccnc1OCC(=O)N1CCC(c2nc(C3=NOC(c4c(Cl)cc(Cl)cc4Cl)C3)cs2)CC1.

What is the InChIKey of 2-(3-methylsulfanylpyrazin-2-yl)oxy-1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The InChIKey is QBOOGRDSXKCWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl3N5O3S2/c1-36-24-22(28-4-5-29-24)34-11-20(33)32-6-2-13(3-7-32)23-30-18(12-37-23)17-10-19(35-31-17)21-15(26)8-14(25)9-16(21)27/h4-5,8-9,12-13,19H,2-3,6-7,10-11H2,1H3.

What are the key properties of 2-(3-methylsulfanylpyrazin-2-yl)oxy-1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

2-(3-methylsulfanylpyrazin-2-yl)oxy-1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 598.97 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methylsulfanylpyrazin-2-yl)oxy-1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 156739118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).