tert-butyl (3R)-3-(1,3-thiazol-5-ylmethylsulfanyl)piperidine-1-carboxylate

C14H22N2O2S2 — CID 97031858

IUPACtert-butyl (3R)-3-(1,3-thiazol-5-ylmethylsulfanyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](SCc2cncs2)C1
InChIInChI=1S/C14H22N2O2S2/c1-14(2,3)18-13(17)16-6-4-5-11(8-16)19-9-12-7-15-10-20-12/h7,10-11H,4-6,8-9H2,1-3H3/t11-/m1/s1
InChIKeyOYFJODJEFIFCMS-LLVKDONJSA-N
MW314.48 g/mol
LogP3.78
Rot. Bonds3

About tert-butyl (3R)-3-(1,3-thiazol-5-ylmethylsulfanyl)piperidine-1-carboxylate

tert-butyl (3R)-3-(1,3-thiazol-5-ylmethylsulfanyl)piperidine-1-carboxylate (PubChem CID 97031858) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is tert-butyl (3R)-3-(1,3-thiazol-5-ylmethylsulfanyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(1,3-thiazol-5-ylmethylsulfanyl)piperidine-1-carboxylate
PubChem CID97031858
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Nametert-butyl (3R)-3-(1,3-thiazol-5-ylmethylsulfanyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](SCc2cncs2)C1
InChIInChI=1S/C14H22N2O2S2/c1-14(2,3)18-13(17)16-6-4-5-11(8-16)19-9-12-7-15-10-20-12/h7,10-11H,4-6,8-9H2,1-3H3/t11-/m1/s1
InChIKeyOYFJODJEFIFCMS-LLVKDONJSA-N
XLogP3.78
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[(S)-1,3-thiazol-5-ylmethylsulfinyl]piperidine-1-carboxylate
CID 97171997
tert-butyl (3R)-3-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172657
tert-butyl (3R)-3-[[methyl(1,3-thiazol-5-ylmethyl)amino]methyl]piperidine-1-carboxylate
CID 97167380
tert-butyl 3-methyl-4-(1,3-thiazol-5-ylmethyl)piperazine-1-carboxylate
CID 71635021
tert-butyl (3R)-3-[[(R)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97171619
tert-butyl 3-(2-bromoethylsulfanyl)piperidine-1-carboxylate
CID 167122258
tert-butyl 4-[(S)-1,3-thiazol-5-ylmethylsulfinyl]piperidine-1-carboxylate
CID 97171133
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]sulfanylmethyl]benzoic acid
CID 84750863
tert-butyl 3-[1-[1-(1,3-thiazol-5-yl)ethylamino]ethyl]piperidine-1-carboxylate
CID 103780304
tert-butyl 4-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]piperidine-1-carboxylate
CID 97171623
tert-butyl 4-(1,3-thiazol-5-ylmethylsulfinylmethyl)piperidine-1-carboxylate
CID 71630499
tert-butyl (3S)-3-pyrazin-2-ylsulfanylpiperidine-1-carboxylate
CID 97031778

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(1,3-thiazol-5-ylmethylsulfanyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(1,3-thiazol-5-ylmethylsulfanyl)piperidine-1-carboxylate (CID 97031858) is tert-butyl (3R)-3-(1,3-thiazol-5-ylmethylsulfanyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(1,3-thiazol-5-ylmethylsulfanyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(1,3-thiazol-5-ylmethylsulfanyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](SCc2cncs2)C1.
What is the InChIKey of tert-butyl (3R)-3-(1,3-thiazol-5-ylmethylsulfanyl)piperidine-1-carboxylate?
The InChIKey is OYFJODJEFIFCMS-LLVKDONJSA-N. The full InChI is InChI=1S/C14H22N2O2S2/c1-14(2,3)18-13(17)16-6-4-5-11(8-16)19-9-12-7-15-10-20-12/h7,10-11H,4-6,8-9H2,1-3H3/t11-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(1,3-thiazol-5-ylmethylsulfanyl)piperidine-1-carboxylate?
tert-butyl (3R)-3-(1,3-thiazol-5-ylmethylsulfanyl)piperidine-1-carboxylate has a molecular weight of 314.48 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(1,3-thiazol-5-ylmethylsulfanyl)piperidine-1-carboxylate is sourced from PubChem (CID 97031858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).