N-[3-(2-methylpiperidin-1-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C12H19F3N4S — CID 107304672

IUPACN-[3-(2-methylpiperidin-1-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC1CCCCN1CCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C12H19F3N4S/c1-9-5-2-3-7-19(9)8-4-6-16-11-17-10(18-20-11)12(13,14)15/h9H,2-8H2,1H3,(H,16,17,18)
InChIKeyHZEBVHGLHPHXSU-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.23
Rot. Bonds5

About N-[3-(2-methylpiperidin-1-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-[3-(2-methylpiperidin-1-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107304672) has the molecular formula C12H19F3N4S and a molecular weight of 308.37 g/mol. Its IUPAC name is N-[3-(2-methylpiperidin-1-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[3-(2-methylpiperidin-1-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107304672
Molecular FormulaC12H19F3N4S
Molecular Weight308.37 g/mol
Exact Mass308.13
IUPAC NameN-[3-(2-methylpiperidin-1-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC1CCCCN1CCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C12H19F3N4S/c1-9-5-2-3-7-19(9)8-4-6-16-11-17-10(18-20-11)12(13,14)15/h9H,2-8H2,1H3,(H,16,17,18)
InChIKeyHZEBVHGLHPHXSU-UHFFFAOYSA-N
XLogP3.23
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
N-[[(2R)-1-ethylpiperidin-2-yl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine
CID 97594400
3-ethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
CID 164642026
2-N-(4,4-difluorocyclohexyl)-6-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,5-triazine-2,4-diamine
CID 175495132
N-[(3,3-dimethylpiperidin-2-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 105566429
N'-ethyl-N'-propyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine
CID 105969391
N'-butan-2-yl-N'-methyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine
CID 105970127
N-octan-4-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 106026591
1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,4-diamine
CID 106127410
4,4-dimethyl-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine
CID 106357897

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpiperidin-1-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[3-(2-methylpiperidin-1-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107304672) is N-[3-(2-methylpiperidin-1-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[3-(2-methylpiperidin-1-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[3-(2-methylpiperidin-1-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CC1CCCCN1CCCNc1nc(C(F)(F)F)ns1.
What is the InChIKey of N-[3-(2-methylpiperidin-1-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is HZEBVHGLHPHXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4S/c1-9-5-2-3-7-19(9)8-4-6-16-11-17-10(18-20-11)12(13,14)15/h9H,2-8H2,1H3,(H,16,17,18).
What are the key properties of N-[3-(2-methylpiperidin-1-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-[3-(2-methylpiperidin-1-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 308.37 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpiperidin-1-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107304672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).