[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanol

C22H29F3N4O4S — CID 90748598

IUPAC[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanol
SMILESCOCCc1noc(C2CC(c3ccc(OC(F)(F)F)cc3)CN(C(O)N3CCSCC3)C2)n1
InChIInChI=1S/C22H29F3N4O4S/c1-31-9-6-19-26-20(33-27-19)17-12-16(15-2-4-18(5-3-15)32-22(23,24)25)13-29(14-17)21(30)28-7-10-34-11-8-28/h2-5,16-17,21,30H,6-14H2,1H3
InChIKeyVCGPOWAPCQAAKS-UHFFFAOYSA-N
MW502.56 g/mol
LogP3.05
Rot. Bonds8

About [3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanol

[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanol (PubChem CID 90748598) has the molecular formula C22H29F3N4O4S and a molecular weight of 502.56 g/mol. Its IUPAC name is [3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanol.

Molecular Properties

Compound Name[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanol
PubChem CID90748598
Molecular FormulaC22H29F3N4O4S
Molecular Weight502.56 g/mol
Exact Mass502.19
IUPAC Name[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanol
SMILESCOCCc1noc(C2CC(c3ccc(OC(F)(F)F)cc3)CN(C(O)N3CCSCC3)C2)n1
InChIInChI=1S/C22H29F3N4O4S/c1-31-9-6-19-26-20(33-27-19)17-12-16(15-2-4-18(5-3-15)32-22(23,24)25)13-29(14-17)21(30)28-7-10-34-11-8-28/h2-5,16-17,21,30H,6-14H2,1H3
InChIKeyVCGPOWAPCQAAKS-UHFFFAOYSA-N
XLogP3.05
TPSA84.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[hydroxy-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]azetidin-3-ol
CID 148749375
morpholin-4-yl-[3-(3-propyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 58002278
3-[4-(2,2-difluoroethyl)phenyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid
CID 123848208
[3-(4-ethylphenyl)-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002312
[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
[3-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58116518
(3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 58002213
1-[4-[3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 142004042
1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 70997611
ethyl [5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl] carbonate
CID 67084287
[3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002723
1-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxylic acid
CID 58116581

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanol?
The IUPAC name of [3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanol (CID 90748598) is [3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanol.
What is the SMILES notation for [3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanol?
The canonical SMILES for [3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanol is COCCc1noc(C2CC(c3ccc(OC(F)(F)F)cc3)CN(C(O)N3CCSCC3)C2)n1.
What is the InChIKey of [3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanol?
The InChIKey is VCGPOWAPCQAAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O4S/c1-31-9-6-19-26-20(33-27-19)17-12-16(15-2-4-18(5-3-15)32-22(23,24)25)13-29(14-17)21(30)28-7-10-34-11-8-28/h2-5,16-17,21,30H,6-14H2,1H3.
What are the key properties of [3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanol?
[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanol has a molecular weight of 502.56 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanol is sourced from PubChem (CID 90748598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).