(1,1-dihydroxy-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone

C23H31F3N4O6S — CID 66890134

About (1,1-dihydroxy-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone

(1,1-dihydroxy-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 66890134) has the molecular formula C23H31F3N4O6S and a molecular weight of 548.58 g/mol. Its IUPAC name is (1,1-dihydroxy-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (1,1-dihydroxy-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone
• PubChem CID: 66890134
• Molecular Formula: C23H31F3N4O6S
• Molecular Weight: 548.58 g/mol
• Exact Mass: 548.19
• IUPAC Name: (1,1-dihydroxy-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone
• SMILES: COCCOc1noc(C2CC(c3ccc(CC(F)(F)F)cc3)CN(C(=O)N3CCS(O)(O)CC3)C2)n1
• InChI: InChI=1S/C23H31F3N4O6S/c1-34-8-9-35-21-27-20(36-28-21)19-12-18(17-4-2-16(3-5-17)13-23(24,25)26)14-30(15-19)22(31)29-6-10-37(32,33)11-7-29/h2-5,18-19,32-33H,6-15H2,1H3
• InChIKey: QQEBNTXKWHEOAB-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 121.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.58
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,1-dihydroxy-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone?

The IUPAC name of (1,1-dihydroxy-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone (CID 66890134) is (1,1-dihydroxy-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone.

What is the SMILES notation for (1,1-dihydroxy-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone?

The canonical SMILES for (1,1-dihydroxy-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone is COCCOc1noc(C2CC(c3ccc(CC(F)(F)F)cc3)CN(C(=O)N3CCS(O)(O)CC3)C2)n1.

What is the InChIKey of (1,1-dihydroxy-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone?

The InChIKey is QQEBNTXKWHEOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N4O6S/c1-34-8-9-35-21-27-20(36-28-21)19-12-18(17-4-2-16(3-5-17)13-23(24,25)26)14-30(15-19)22(31)29-6-10-37(32,33)11-7-29/h2-5,18-19,32-33H,6-15H2,1H3.

What are the key properties of (1,1-dihydroxy-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone?

(1,1-dihydroxy-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 548.58 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-dihydroxy-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 66890134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).