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

C12H19F3N4S — CID 133493472

IUPACN-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)CN1CCC(CNc2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C12H19F3N4S/c1-8(2)6-19-4-3-9(7-19)5-16-11-18-17-10(20-11)12(13,14)15/h8-9H,3-7H2,1-2H3,(H,16,18)
InChIKeyKAPYTDFDYXZQOA-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.95
Rot. Bonds5

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

N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 133493472) has the molecular formula C12H19F3N4S and a molecular weight of 308.37 g/mol. Its IUPAC name is N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID133493472
Molecular FormulaC12H19F3N4S
Molecular Weight308.37 g/mol
Exact Mass308.13
IUPAC NameN-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)CN1CCC(CNc2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C12H19F3N4S/c1-8(2)6-19-4-3-9(7-19)5-16-11-18-17-10(20-11)12(13,14)15/h8-9H,3-7H2,1-2H3,(H,16,18)
InChIKeyKAPYTDFDYXZQOA-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-N-[[(3R)-1-propylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 97119104
N-(3-methylpentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 89630345
N-[[(2R)-3,3-difluoro-1-methylpyrrolidin-2-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 166810497
2-(2,7-Diazaspiro[3.4]octan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 168209541
5-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 65209098
N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[methyl(propyl)amino]methyl]pyrrolidine-1-carboxamide
CID 71861234
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
N-ethyl-5-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-1,3,4-thiadiazol-2-amine
CID 80607735
5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80608157
(3S)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[methyl(propyl)amino]methyl]pyrrolidine-1-carboxamide
CID 97027716
(3R)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[methyl(propyl)amino]methyl]pyrrolidine-1-carboxamide
CID 97027717

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 133493472) is N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CC(C)CN1CCC(CNc2nnc(C(F)(F)F)s2)C1.
What is the InChIKey of N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is KAPYTDFDYXZQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4S/c1-8(2)6-19-4-3-9(7-19)5-16-11-18-17-10(20-11)12(13,14)15/h8-9H,3-7H2,1-2H3,(H,16,18).
What are the key properties of N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 308.37 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133493472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).