2-methoxy-N-[[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-3-yl]methyl]ethanamine

C12H19F3N4OS — CID 114450220

IUPAC2-methoxy-N-[[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-3-yl]methyl]ethanamine
SMILESCOCCNCC1CCCN(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C12H19F3N4OS/c1-20-6-4-16-7-9-3-2-5-19(8-9)11-18-17-10(21-11)12(13,14)15/h9,16H,2-8H2,1H3
InChIKeyQLALYPNSACBTMY-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.01
Rot. Bonds6

About 2-methoxy-N-[[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-3-yl]methyl]ethanamine

2-methoxy-N-[[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-3-yl]methyl]ethanamine (PubChem CID 114450220) has the molecular formula C12H19F3N4OS and a molecular weight of 324.37 g/mol. Its IUPAC name is 2-methoxy-N-[[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-3-yl]methyl]ethanamine
PubChem CID114450220
Molecular FormulaC12H19F3N4OS
Molecular Weight324.37 g/mol
Exact Mass324.12
IUPAC Name2-methoxy-N-[[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-3-yl]methyl]ethanamine
SMILESCOCCNCC1CCCN(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C12H19F3N4OS/c1-20-6-4-16-7-9-3-2-5-19(8-9)11-18-17-10(21-11)12(13,14)15/h9,16H,2-8H2,1H3
InChIKeyQLALYPNSACBTMY-UHFFFAOYSA-N
XLogP2.01
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.01
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 2-methoxy-N-[[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-3-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-3-yl]methyl]ethanamine (CID 114450220) is 2-methoxy-N-[[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-3-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-3-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-3-yl]methyl]ethanamine is COCCNCC1CCCN(c2nnc(C(F)(F)F)s2)C1.
What is the InChIKey of 2-methoxy-N-[[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-3-yl]methyl]ethanamine?
The InChIKey is QLALYPNSACBTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4OS/c1-20-6-4-16-7-9-3-2-5-19(8-9)11-18-17-10(21-11)12(13,14)15/h9,16H,2-8H2,1H3.
What are the key properties of 2-methoxy-N-[[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-3-yl]methyl]ethanamine?
2-methoxy-N-[[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-3-yl]methyl]ethanamine has a molecular weight of 324.37 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-3-yl]methyl]ethanamine is sourced from PubChem (CID 114450220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).