(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C21H25F3N4O5S — CID 58116471

IUPAC(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCCOc1noc(C2CC(c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CCS(=O)(=O)CC3)C2)n1
InChIInChI=1S/C21H25F3N4O5S/c1-2-32-19-25-18(33-26-19)16-11-15(14-3-5-17(6-4-14)21(22,23)24)12-28(13-16)20(29)27-7-9-34(30,31)10-8-27/h3-6,15-16H,2,7-13H2,1H3
InChIKeySMHNTORYWAFQAW-UHFFFAOYSA-N
MW502.52 g/mol
LogP2.91
Rot. Bonds4

About (1,1-dioxo-1,4-thiazinan-4-yl)-[3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 58116471) has the molecular formula C21H25F3N4O5S and a molecular weight of 502.52 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazinan-4-yl)-[3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID58116471
Molecular FormulaC21H25F3N4O5S
Molecular Weight502.52 g/mol
Exact Mass502.15
IUPAC Name(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCCOc1noc(C2CC(c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CCS(=O)(=O)CC3)C2)n1
InChIInChI=1S/C21H25F3N4O5S/c1-2-32-19-25-18(33-26-19)16-11-15(14-3-5-17(6-4-14)21(22,23)24)12-28(13-16)20(29)27-7-9-34(30,31)10-8-27/h3-6,15-16H,2,7-13H2,1H3
InChIKeySMHNTORYWAFQAW-UHFFFAOYSA-N
XLogP2.91
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(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
[3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-(4-ethylphenyl)piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 58116470
(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
[3-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58116518
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 67968298
ethyl [5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl] carbonate
CID 67084287
morpholin-4-yl-[3-[3-(oxetan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 58116508
[3-[5-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002197
[3-[3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002212
1-[3-[3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 58002145
[3-[4-[difluoro(iodo)methyl]phenyl]-5-[3-(oxetan-3-yloxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 146983476
[3-(4-ethylphenyl)-5-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 58116520

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 58116471) is (1,1-dioxo-1,4-thiazinan-4-yl)-[3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxo-1,4-thiazinan-4-yl)-[3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for (1,1-dioxo-1,4-thiazinan-4-yl)-[3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is CCOc1noc(C2CC(c3ccc(C(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-ethoxy-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is SMHNTORYWAFQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O5S/c1-2-32-19-25-18(33-26-19)16-11-15(14-3-5-17(6-4-14)21(22,23)24)12-28(13-16)20(29)27-7-9-34(30,31)10-8-27/h3-6,15-16H,2,7-13H2,1H3.
What are the key properties of (1,1-dioxo-1,4-thiazinan-4-yl)-[3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 502.52 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1,4-thiazinan-4-yl)-[3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 58116471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).