(1,1-dioxo-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

C23H29F3N4O6S — CID 58116477

About (1,1-dioxo-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-dioxo-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 58116477) has the molecular formula C23H29F3N4O6S and a molecular weight of 546.57 g/mol. Its IUPAC name is (1,1-dioxo-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-dioxo-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: 58116477
• Molecular Formula: C23H29F3N4O6S
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.18
• IUPAC Name: (1,1-dioxo-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/C23H29F3N4O6S/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/h2-5,18-19H,6-15H2,1H3
• InChIKey: RSXVYMAKVBPKFE-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 115.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	0
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-dioxo-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-dioxo-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 58116477) is (1,1-dioxo-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-dioxo-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-dioxo-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-dioxo-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 RSXVYMAKVBPKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O6S/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/h2-5,18-19H,6-15H2,1H3.

What are the key properties of (1,1-dioxo-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-dioxo-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 546.57 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-dioxo-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 58116477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).