2-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]acetonitrile

C10H12F3N5S — CID 107304519

IUPAC2-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]acetonitrile
SMILESN#CCN1CCC(Nc2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C10H12F3N5S/c11-10(12,13)8-16-9(19-17-8)15-7-1-4-18(5-2-7)6-3-14/h7H,1-2,4-6H2,(H,15,16,17)
InChIKeyMMHZMIYBXKWXAD-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.96
Rot. Bonds3

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

2-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]acetonitrile (PubChem CID 107304519) has the molecular formula C10H12F3N5S and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]acetonitrile
PubChem CID107304519
Molecular FormulaC10H12F3N5S
Molecular Weight291.30 g/mol
Exact Mass291.08
IUPAC Name2-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]acetonitrile
SMILESN#CCN1CCC(Nc2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C10H12F3N5S/c11-10(12,13)8-16-9(19-17-8)15-7-1-4-18(5-2-7)6-3-14/h7H,1-2,4-6H2,(H,15,16,17)
InChIKeyMMHZMIYBXKWXAD-UHFFFAOYSA-N
XLogP1.96
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-(1-propylpiperidin-4-yl)-1,2,4-thiadiazol-5-amine
CID 65267689
3-ethyl-N-(1-propylpiperidin-4-yl)-1,2,4-thiadiazol-5-amine
CID 65276447
1-(3-Methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine
CID 58397876
3-ethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
CID 164642026
1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,4-diamine
CID 106127410
N'-propan-2-yl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
CID 107304462
N'-cyclopentyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
CID 107304464
N'-cyclohexyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
CID 107304465
N'-cycloheptyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
CID 107304466
3-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propan-1-amine
CID 107304468
4-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]butan-1-amine
CID 107304471
5-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentan-1-amine
CID 107304475

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]acetonitrile (CID 107304519) is 2-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]acetonitrile is N#CCN1CCC(Nc2nc(C(F)(F)F)ns2)CC1.
What is the InChIKey of 2-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]acetonitrile?
The InChIKey is MMHZMIYBXKWXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5S/c11-10(12,13)8-16-9(19-17-8)15-7-1-4-18(5-2-7)6-3-14/h7H,1-2,4-6H2,(H,15,16,17).
What are the key properties of 2-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]acetonitrile?
2-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]acetonitrile has a molecular weight of 291.30 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]acetonitrile is sourced from PubChem (CID 107304519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).