N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C12H17F3N4S — CID 107305013

IUPACN-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCN1C2CCCC1CC(Nc1nc(C(F)(F)F)ns1)C2
InChIInChI=1S/C12H17F3N4S/c1-19-8-3-2-4-9(19)6-7(5-8)16-11-17-10(18-20-11)12(13,14)15/h7-9H,2-6H2,1H3,(H,16,17,18)
InChIKeyJKWXAPOZRRYXJM-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.98
Rot. Bonds2

About N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107305013) has the molecular formula C12H17F3N4S and a molecular weight of 306.36 g/mol. Its IUPAC name is N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107305013
Molecular FormulaC12H17F3N4S
Molecular Weight306.36 g/mol
Exact Mass306.11
IUPAC NameN-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCN1C2CCCC1CC(Nc1nc(C(F)(F)F)ns1)C2
InChIInChI=1S/C12H17F3N4S/c1-19-8-3-2-4-9(19)6-7(5-8)16-11-17-10(18-20-11)12(13,14)15/h7-9H,2-6H2,1H3,(H,16,17,18)
InChIKeyJKWXAPOZRRYXJM-UHFFFAOYSA-N
XLogP2.98
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine with MolForge

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Related Compounds

3-cyclopropyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,2,4-thiadiazol-5-amine
CID 65472416
N-octan-4-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 106026591
3-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentan-1-amine
CID 107304476
2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentan-1-amine
CID 107304492
2-[4-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]acetonitrile
CID 107304519
N-cyclooctyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304668
N-[3-(2-methylpiperidin-1-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304672
1-N,1-N-diethyl-4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,4-diamine
CID 107304674
N-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304708
N'-cyclohexyl-N'-methyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
CID 107304758
N-(2-piperidin-1-ylpropyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304779
N-(2-methyl-3-piperidin-1-ylpropyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304784

Frequently Asked Questions

What is the IUPAC name of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107305013) is N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CN1C2CCCC1CC(Nc1nc(C(F)(F)F)ns1)C2.
What is the InChIKey of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is JKWXAPOZRRYXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4S/c1-19-8-3-2-4-9(19)6-7(5-8)16-11-17-10(18-20-11)12(13,14)15/h7-9H,2-6H2,1H3,(H,16,17,18).
What are the key properties of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 306.36 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107305013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).