6-[2-[2-[1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]pyridine-3-thiol

C20H25F3N4O3S — CID 129309895

IUPAC6-[2-[2-[1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]pyridine-3-thiol
SMILESFC(F)(F)COCc1noc(N2CCC(C3CC3CCOc3ccc(S)cn3)CC2)n1
InChIInChI=1S/C20H25F3N4O3S/c21-20(22,23)12-28-11-17-25-19(30-26-17)27-6-3-13(4-7-27)16-9-14(16)5-8-29-18-2-1-15(31)10-24-18/h1-2,10,13-14,16,31H,3-9,11-12H2
InChIKeyVPXPETMMJZYDGG-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.15
Rot. Bonds9

About 6-[2-[2-[1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]pyridine-3-thiol

6-[2-[2-[1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]pyridine-3-thiol (PubChem CID 129309895) has the molecular formula C20H25F3N4O3S and a molecular weight of 458.51 g/mol. Its IUPAC name is 6-[2-[2-[1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]pyridine-3-thiol.

Molecular Properties

Compound Name6-[2-[2-[1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]pyridine-3-thiol
PubChem CID129309895
Molecular FormulaC20H25F3N4O3S
Molecular Weight458.51 g/mol
Exact Mass458.16
IUPAC Name6-[2-[2-[1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]pyridine-3-thiol
SMILESFC(F)(F)COCc1noc(N2CCC(C3CC3CCOc3ccc(S)cn3)CC2)n1
InChIInChI=1S/C20H25F3N4O3S/c21-20(22,23)12-28-11-17-25-19(30-26-17)27-6-3-13(4-7-27)16-9-14(16)5-8-29-18-2-1-15(31)10-24-18/h1-2,10,13-14,16,31H,3-9,11-12H2
InChIKeyVPXPETMMJZYDGG-UHFFFAOYSA-N
XLogP4.15
TPSA73.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]pyridine-3-thiol?
The IUPAC name of 6-[2-[2-[1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]pyridine-3-thiol (CID 129309895) is 6-[2-[2-[1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]pyridine-3-thiol.
What is the SMILES notation for 6-[2-[2-[1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]pyridine-3-thiol?
The canonical SMILES for 6-[2-[2-[1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]pyridine-3-thiol is FC(F)(F)COCc1noc(N2CCC(C3CC3CCOc3ccc(S)cn3)CC2)n1.
What is the InChIKey of 6-[2-[2-[1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]pyridine-3-thiol?
The InChIKey is VPXPETMMJZYDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O3S/c21-20(22,23)12-28-11-17-25-19(30-26-17)27-6-3-13(4-7-27)16-9-14(16)5-8-29-18-2-1-15(31)10-24-18/h1-2,10,13-14,16,31H,3-9,11-12H2.
What are the key properties of 6-[2-[2-[1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]pyridine-3-thiol?
6-[2-[2-[1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]pyridine-3-thiol has a molecular weight of 458.51 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]pyridine-3-thiol is sourced from PubChem (CID 129309895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).