3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxypropan-1-amine

C11H17F3N4OS — CID 107305431

IUPAC3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxypropan-1-amine
SMILESNCCCOC1CCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C11H17F3N4OS/c12-11(13,14)9-16-10(20-17-9)18-5-2-8(3-6-18)19-7-1-4-15/h8H,1-7,15H2
InChIKeySOPXYJKCZMSRMN-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.89
Rot. Bonds5

About 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxypropan-1-amine

3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxypropan-1-amine (PubChem CID 107305431) has the molecular formula C11H17F3N4OS and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxypropan-1-amine
PubChem CID107305431
Molecular FormulaC11H17F3N4OS
Molecular Weight310.35 g/mol
Exact Mass310.11
IUPAC Name3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxypropan-1-amine
SMILESNCCCOC1CCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C11H17F3N4OS/c12-11(13,14)9-16-10(20-17-9)18-5-2-8(3-6-18)19-7-1-4-15/h8H,1-7,15H2
InChIKeySOPXYJKCZMSRMN-UHFFFAOYSA-N
XLogP1.89
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxypropan-1-amine?
The IUPAC name of 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxypropan-1-amine (CID 107305431) is 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxypropan-1-amine?
The canonical SMILES for 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxypropan-1-amine is NCCCOC1CCN(c2nc(C(F)(F)F)ns2)CC1.
What is the InChIKey of 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxypropan-1-amine?
The InChIKey is SOPXYJKCZMSRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4OS/c12-11(13,14)9-16-10(20-17-9)18-5-2-8(3-6-18)19-7-1-4-15/h8H,1-7,15H2.
What are the key properties of 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxypropan-1-amine?
3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxypropan-1-amine has a molecular weight of 310.35 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxypropan-1-amine is sourced from PubChem (CID 107305431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).