tert-butyl 3-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate

C18H21F3N4O2S — CID 166104127

IUPACtert-butyl 3-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2nnc(-c3ccc(C(F)(F)F)nc3)s2)C1
InChIInChI=1S/C18H21F3N4O2S/c1-17(2,3)27-16(26)25-8-4-5-12(10-25)15-24-23-14(28-15)11-6-7-13(22-9-11)18(19,20)21/h6-7,9,12H,4-5,8,10H2,1-3H3
InChIKeyMPQAKHSWQORORX-UHFFFAOYSA-N
MW414.45 g/mol
LogP4.73
Rot. Bonds2

About tert-butyl 3-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate

tert-butyl 3-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate (PubChem CID 166104127) has the molecular formula C18H21F3N4O2S and a molecular weight of 414.45 g/mol. Its IUPAC name is tert-butyl 3-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate
PubChem CID166104127
Molecular FormulaC18H21F3N4O2S
Molecular Weight414.45 g/mol
Exact Mass414.13
IUPAC Nametert-butyl 3-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2nnc(-c3ccc(C(F)(F)F)nc3)s2)C1
InChIInChI=1S/C18H21F3N4O2S/c1-17(2,3)27-16(26)25-8-4-5-12(10-25)15-24-23-14(28-15)11-6-7-13(22-9-11)18(19,20)21/h6-7,9,12H,4-5,8,10H2,1-3H3
InChIKeyMPQAKHSWQORORX-UHFFFAOYSA-N
XLogP4.73
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-piperidin-3-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazole
CID 166104096
5-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid
CID 122489318
1-[(3R)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]ethanone
CID 51867849
tert-butyl 3-(6-aminopyridazin-3-yl)piperidine-1-carboxylate
CID 172992144
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 150678956
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate
CID 163238292
tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164753101
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
CID 110162076
(3R)-N-ethyl-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
CID 51867910
tert-butyl (3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 124508791

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate (CID 166104127) is tert-butyl 3-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2nnc(-c3ccc(C(F)(F)F)nc3)s2)C1.
What is the InChIKey of tert-butyl 3-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is MPQAKHSWQORORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2S/c1-17(2,3)27-16(26)25-8-4-5-12(10-25)15-24-23-14(28-15)11-6-7-13(22-9-11)18(19,20)21/h6-7,9,12H,4-5,8,10H2,1-3H3.
What are the key properties of tert-butyl 3-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 3-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 414.45 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166104127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).