N-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C12H19F3N4S — CID 106620677

IUPACN-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)CN(CC1CCCN1)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H19F3N4S/c1-8(2)6-19(7-9-4-3-5-16-9)11-18-17-10(20-11)12(13,14)15/h8-9,16H,3-7H2,1-2H3
InChIKeyKIUXGGVATZIXPT-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.77
Rot. Bonds5

About N-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 106620677) has the molecular formula C12H19F3N4S and a molecular weight of 308.37 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID106620677
Molecular FormulaC12H19F3N4S
Molecular Weight308.37 g/mol
Exact Mass308.13
IUPAC NameN-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)CN(CC1CCCN1)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H19F3N4S/c1-8(2)6-19(7-9-4-3-5-16-9)11-18-17-10(20-11)12(13,14)15/h8-9,16H,3-7H2,1-2H3
InChIKeyKIUXGGVATZIXPT-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
CID 21405907
N-hexyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
CID 21405928
1-ethyl-3-oxido-N-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
CID 21405931
1-methyl-N-octyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
CID 21405969
N-[(2S,3R)-1-tert-butyl-2-methylpiperidin-3-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 117630311
N-[[(2R)-3,3-difluoro-1-methylpyrrolidin-2-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 166810497
5-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 65209098
5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80606785
(3R)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-3-amine
CID 102986633
[4-Ethyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-yl]methanamine
CID 103353530
4-Methyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine
CID 103577437
N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 104973071

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 106620677) is N-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CC(C)CN(CC1CCCN1)c1nnc(C(F)(F)F)s1.
What is the InChIKey of N-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is KIUXGGVATZIXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4S/c1-8(2)6-19(7-9-4-3-5-16-9)11-18-17-10(20-11)12(13,14)15/h8-9,16H,3-7H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 308.37 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 106620677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).