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

C23H32F2N4O5S — CID 68774356

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

[3-[4-(2,2-difluoroethyl)phenyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone (PubChem CID 68774356) has the molecular formula C23H32F2N4O5S and a molecular weight of 514.60 g/mol. Its IUPAC name is [3-[4-(2,2-difluoroethyl)phenyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone.

Molecular Properties

• Compound Name: [3-[4-(2,2-difluoroethyl)phenyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone
• PubChem CID: 68774356
• Molecular Formula: C23H32F2N4O5S
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.21
• IUPAC Name: [3-[4-(2,2-difluoroethyl)phenyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone
• SMILES: COCCc1noc(C2CC(c3ccc(CC(F)F)cc3)CN(C(=O)N3CCS(O)(O)CC3)C2)n1
• InChI: InChI=1S/C23H32F2N4O5S/c1-33-9-6-21-26-22(34-27-21)19-13-18(17-4-2-16(3-5-17)12-20(24)25)14-29(15-19)23(30)28-7-10-35(31,32)11-8-28/h2-5,18-20,31-32H,6-15H2,1H3
• InChIKey: JTLLRNABLSWBKI-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [3-[4-(2,2-difluoroethyl)phenyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone (CID 68774356) is [3-[4-(2,2-difluoroethyl)phenyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone.

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

The canonical SMILES for [3-[4-(2,2-difluoroethyl)phenyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone is COCCc1noc(C2CC(c3ccc(CC(F)F)cc3)CN(C(=O)N3CCS(O)(O)CC3)C2)n1.

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

The InChIKey is JTLLRNABLSWBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2N4O5S/c1-33-9-6-21-26-22(34-27-21)19-13-18(17-4-2-16(3-5-17)12-20(24)25)14-29(15-19)23(30)28-7-10-35(31,32)11-8-28/h2-5,18-20,31-32H,6-15H2,1H3.

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

[3-[4-(2,2-difluoroethyl)phenyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone has a molecular weight of 514.60 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-(2,2-difluoroethyl)phenyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 68774356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).