3-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine

C13H21F3N4S — CID 97052697

IUPAC3-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NC[C@@H]2CCN(CC(F)(F)F)C2)n1
InChIInChI=1S/C13H21F3N4S/c1-12(2,3)10-18-11(21-19-10)17-6-9-4-5-20(7-9)8-13(14,15)16/h9H,4-8H2,1-3H3,(H,17,18,19)/t9-/m0/s1
InChIKeyDLXYJLQQCKNIQE-VIFPVBQESA-N
MW322.40 g/mol
LogP3.13
Rot. Bonds4

About 3-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine

3-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 97052697) has the molecular formula C13H21F3N4S and a molecular weight of 322.40 g/mol. Its IUPAC name is 3-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
PubChem CID97052697
Molecular FormulaC13H21F3N4S
Molecular Weight322.40 g/mol
Exact Mass322.14
IUPAC Name3-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NC[C@@H]2CCN(CC(F)(F)F)C2)n1
InChIInChI=1S/C13H21F3N4S/c1-12(2,3)10-18-11(21-19-10)17-6-9-4-5-20(7-9)8-13(14,15)16/h9H,4-8H2,1-3H3,(H,17,18,19)/t9-/m0/s1
InChIKeyDLXYJLQQCKNIQE-VIFPVBQESA-N
XLogP3.13
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine (CID 97052697) is 3-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine is CC(C)(C)c1nsc(NC[C@@H]2CCN(CC(F)(F)F)C2)n1.
What is the InChIKey of 3-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is DLXYJLQQCKNIQE-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21F3N4S/c1-12(2,3)10-18-11(21-19-10)17-6-9-4-5-20(7-9)8-13(14,15)16/h9H,4-8H2,1-3H3,(H,17,18,19)/t9-/m0/s1.
What are the key properties of 3-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine?
3-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 322.40 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 97052697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).