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

C12H19F3N4S — CID 80608701

IUPACN-propyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(CN2CCC(C(F)(F)F)CC2)s1
InChIInChI=1S/C12H19F3N4S/c1-2-5-16-11-18-17-10(20-11)8-19-6-3-9(4-7-19)12(13,14)15/h9H,2-8H2,1H3,(H,16,18)
InChIKeyAJHJKOVUPLTXRD-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.13
Rot. Bonds5

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

N-propyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 80608701) has the molecular formula C12H19F3N4S and a molecular weight of 308.37 g/mol. Its IUPAC name is N-propyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-propyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazol-2-amine
PubChem CID80608701
Molecular FormulaC12H19F3N4S
Molecular Weight308.37 g/mol
Exact Mass308.13
IUPAC NameN-propyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(CN2CCC(C(F)(F)F)CC2)s1
InChIInChI=1S/C12H19F3N4S/c1-2-5-16-11-18-17-10(20-11)8-19-6-3-9(4-7-19)12(13,14)15/h9H,2-8H2,1H3,(H,16,18)
InChIKeyAJHJKOVUPLTXRD-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 131933327
N-(3-methylpentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 89630345
N-(piperidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114449859
N-[(2S,3R)-1-tert-butyl-2-methylpiperidin-3-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 117630311
N-[(7-methyl-3-azabicyclo[4.1.0]heptan-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 123930227
N-Methyl-1-{1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl}methanamine
CID 45594300
2-(Difluoromethyl)-5-[4-(3-methylbutyl)piperazin-1-yl]-1,3,4-thiadiazole
CID 71968126
5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80606785
N-ethyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 80606940
5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80607000
5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80607004
N-propyl-5-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-1,3,4-thiadiazol-2-amine
CID 80607634

Frequently Asked Questions

What is the IUPAC name of N-propyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-propyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazol-2-amine (CID 80608701) is N-propyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-propyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-propyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazol-2-amine is CCCNc1nnc(CN2CCC(C(F)(F)F)CC2)s1.
What is the InChIKey of N-propyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is AJHJKOVUPLTXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4S/c1-2-5-16-11-18-17-10(20-11)8-19-6-3-9(4-7-19)12(13,14)15/h9H,2-8H2,1H3,(H,16,18).
What are the key properties of N-propyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
N-propyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 308.37 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80608701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).