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

C23H29F3N4O4S — CID 68761648

IUPAC[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone
SMILESO=C(N1CCS(O)(O)CC1)N1CC(c2ccc(CC(F)(F)F)cc2)CC(c2nc(C3CC3)no2)C1
InChIInChI=1S/C23H29F3N4O4S/c24-23(25,26)12-15-1-3-16(4-2-15)18-11-19(21-27-20(28-34-21)17-5-6-17)14-30(13-18)22(31)29-7-9-35(32,33)10-8-29/h1-4,17-19,32-33H,5-14H2
InChIKeySRNCDPLHLGXOPC-UHFFFAOYSA-N
MW514.57 g/mol
LogP4.81
Rot. Bonds4

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

[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone (PubChem CID 68761648) has the molecular formula C23H29F3N4O4S and a molecular weight of 514.57 g/mol. Its IUPAC name is [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone
PubChem CID68761648
Molecular FormulaC23H29F3N4O4S
Molecular Weight514.57 g/mol
Exact Mass514.19
IUPAC Name[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone
SMILESO=C(N1CCS(O)(O)CC1)N1CC(c2ccc(CC(F)(F)F)cc2)CC(c2nc(C3CC3)no2)C1
InChIInChI=1S/C23H29F3N4O4S/c24-23(25,26)12-15-1-3-16(4-2-15)18-11-19(21-27-20(28-34-21)17-5-6-17)14-30(13-18)22(31)29-7-9-35(32,33)10-8-29/h1-4,17-19,32-33H,5-14H2
InChIKeySRNCDPLHLGXOPC-UHFFFAOYSA-N
XLogP4.81
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone with MolForge

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Related Compounds

(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
(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-[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
1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 70997619
(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
[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 58002657
tert-butyl 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 58002290
[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
morpholin-4-yl-[3-(3-propyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 58002278
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-(4-ethylphenyl)-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002312
[3-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58116518

Frequently Asked Questions

What is the IUPAC name of [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone (CID 68761648) is [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone is O=C(N1CCS(O)(O)CC1)N1CC(c2ccc(CC(F)(F)F)cc2)CC(c2nc(C3CC3)no2)C1.
What is the InChIKey of [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone?
The InChIKey is SRNCDPLHLGXOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O4S/c24-23(25,26)12-15-1-3-16(4-2-15)18-11-19(21-27-20(28-34-21)17-5-6-17)14-30(13-18)22(31)29-7-9-35(32,33)10-8-29/h1-4,17-19,32-33H,5-14H2.
What are the key properties of [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone?
[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone has a molecular weight of 514.57 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 68761648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).