tert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate

C14H21F3N4O2S — CID 118873064

IUPACtert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate
SMILESC[C@H]1[C@H](Nc2nnc(C(F)(F)F)s2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21F3N4O2S/c1-8-9(18-11-20-19-10(24-11)14(15,16)17)6-5-7-21(8)12(22)23-13(2,3)4/h8-9H,5-7H2,1-4H3,(H,18,20)/t8-,9+/m0/s1
InChIKeyCORGYFJJJXZXJI-DTWKUNHWSA-N
MW366.41 g/mol
LogP3.76
Rot. Bonds2

About tert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate

tert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate (PubChem CID 118873064) has the molecular formula C14H21F3N4O2S and a molecular weight of 366.41 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate
PubChem CID118873064
Molecular FormulaC14H21F3N4O2S
Molecular Weight366.41 g/mol
Exact Mass366.13
IUPAC Nametert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate
SMILESC[C@H]1[C@H](Nc2nnc(C(F)(F)F)s2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21F3N4O2S/c1-8-9(18-11-20-19-10(24-11)14(15,16)17)6-5-7-21(8)12(22)23-13(2,3)4/h8-9H,5-7H2,1-4H3,(H,18,20)/t8-,9+/m0/s1
InChIKeyCORGYFJJJXZXJI-DTWKUNHWSA-N
XLogP3.76
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate 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 tert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate (CID 118873064) is tert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate is C[C@H]1[C@H](Nc2nnc(C(F)(F)F)s2)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is CORGYFJJJXZXJI-DTWKUNHWSA-N. The full InChI is InChI=1S/C14H21F3N4O2S/c1-8-9(18-11-20-19-10(24-11)14(15,16)17)6-5-7-21(8)12(22)23-13(2,3)4/h8-9H,5-7H2,1-4H3,(H,18,20)/t8-,9+/m0/s1.
What are the key properties of tert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 366.41 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118873064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).