tert-butyl 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]piperidine-1-carboxylate

C16H26N4O2S — CID 133429981

IUPACtert-butyl 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]piperidine-1-carboxylate
SMILESCN(c1nc(C2CC2)ns1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H26N4O2S/c1-16(2,3)22-15(21)20-9-7-12(8-10-20)19(4)14-17-13(18-23-14)11-5-6-11/h11-12H,5-10H2,1-4H3
InChIKeyPYWIOCFVFSZVGJ-UHFFFAOYSA-N
MW338.48 g/mol
LogP3.25
Rot. Bonds3

About tert-butyl 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]piperidine-1-carboxylate

tert-butyl 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]piperidine-1-carboxylate (PubChem CID 133429981) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is tert-butyl 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]piperidine-1-carboxylate
PubChem CID133429981
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Nametert-butyl 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]piperidine-1-carboxylate
SMILESCN(c1nc(C2CC2)ns1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H26N4O2S/c1-16(2,3)22-15(21)20-9-7-12(8-10-20)19(4)14-17-13(18-23-14)11-5-6-11/h11-12H,5-10H2,1-4H3
InChIKeyPYWIOCFVFSZVGJ-UHFFFAOYSA-N
XLogP3.25
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]ethyl]carbamate
CID 71920272
tert-butyl N-methyl-N-[[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]carbamate
CID 71871152
tert-butyl (1R,4R)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 15813427
tert-butyl (1S,4S)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 15813428
Tert-butyl 5-(3-methyl-1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 18999104
[1-(3-Methyl-[1,2,4]thiadiazol-5-yl)-piperidin-4-yl]-carbamic acid tert-butyl ester
CID 58398025
Tert-butyl 3-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-carboxylate
CID 66762121
tert-butyl (1S)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67783298
tert-butyl (1R)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67783542
tert-butyl N-methyl-N-[2-oxo-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-3-yl]carbamate
CID 89543119
(5)-Tert-butyl 1-(1-(3-isopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl)-2-oxopyrrolidin-3-yl(methyl)carbamate
CID 89543120
Tert-butyl 1-(3-isopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-ylcarbamate
CID 89543407

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]piperidine-1-carboxylate (CID 133429981) is tert-butyl 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]piperidine-1-carboxylate is CN(c1nc(C2CC2)ns1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]piperidine-1-carboxylate?
The InChIKey is PYWIOCFVFSZVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-16(2,3)22-15(21)20-9-7-12(8-10-20)19(4)14-17-13(18-23-14)11-5-6-11/h11-12H,5-10H2,1-4H3.
What are the key properties of tert-butyl 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]piperidine-1-carboxylate has a molecular weight of 338.48 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 133429981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).