(1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1H-pyrazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone

C24H31F3N4O5S — CID 141292367

About (1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1H-pyrazol-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)-1H-pyrazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 141292367) has the molecular formula C24H31F3N4O5S and a molecular weight of 544.60 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1H-pyrazol-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)-1H-pyrazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone
• PubChem CID: 141292367
• Molecular Formula: C24H31F3N4O5S
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.20
• IUPAC Name: (1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1H-pyrazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone
• SMILES: COCCOc1cc(C2CC(c3ccc(CC(F)(F)F)cc3)CN(C(=O)N3CCS(=O)(=O)CC3)C2)[nH]n1
• InChI: InChI=1S/C24H31F3N4O5S/c1-35-8-9-36-22-13-21(28-29-22)20-12-19(18-4-2-17(3-5-18)14-24(25,26)27)15-31(16-20)23(32)30-6-10-37(33,34)11-7-30/h2-5,13,19-20H,6-12,14-16H2,1H3,(H,28,29)
• InChIKey: LBSRZJRFQTYWSV-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 104.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-1H-pyrazol-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)-1H-pyrazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone (CID 141292367) is (1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1H-pyrazol-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)-1H-pyrazol-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)-1H-pyrazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone is COCCOc1cc(C2CC(c3ccc(CC(F)(F)F)cc3)CN(C(=O)N3CCS(=O)(=O)CC3)C2)[nH]n1.

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

The InChIKey is LBSRZJRFQTYWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N4O5S/c1-35-8-9-36-22-13-21(28-29-22)20-12-19(18-4-2-17(3-5-18)14-24(25,26)27)15-31(16-20)23(32)30-6-10-37(33,34)11-7-30/h2-5,13,19-20H,6-12,14-16H2,1H3,(H,28,29).

What are the key properties of (1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1H-pyrazol-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)-1H-pyrazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 544.60 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1H-pyrazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 141292367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).