tert-butyl 4-[(S)-1,3-thiazol-5-ylmethylsulfinyl]piperidine-1-carboxylate

C14H22N2O3S2 — CID 97171133

IUPACtert-butyl 4-[(S)-1,3-thiazol-5-ylmethylsulfinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([S@@](=O)Cc2cncs2)CC1
InChIInChI=1S/C14H22N2O3S2/c1-14(2,3)19-13(17)16-6-4-12(5-7-16)21(18)9-11-8-15-10-20-11/h8,10,12H,4-7,9H2,1-3H3/t21-/m0/s1
InChIKeyJUZORKOREIUSSE-NRFANRHFSA-N
MW330.48 g/mol
LogP2.79
Rot. Bonds3

About tert-butyl 4-[(S)-1,3-thiazol-5-ylmethylsulfinyl]piperidine-1-carboxylate

tert-butyl 4-[(S)-1,3-thiazol-5-ylmethylsulfinyl]piperidine-1-carboxylate (PubChem CID 97171133) has the molecular formula C14H22N2O3S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is tert-butyl 4-[(S)-1,3-thiazol-5-ylmethylsulfinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(S)-1,3-thiazol-5-ylmethylsulfinyl]piperidine-1-carboxylate
PubChem CID97171133
Molecular FormulaC14H22N2O3S2
Molecular Weight330.48 g/mol
Exact Mass330.11
IUPAC Nametert-butyl 4-[(S)-1,3-thiazol-5-ylmethylsulfinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([S@@](=O)Cc2cncs2)CC1
InChIInChI=1S/C14H22N2O3S2/c1-14(2,3)19-13(17)16-6-4-12(5-7-16)21(18)9-11-8-15-10-20-11/h8,10,12H,4-7,9H2,1-3H3/t21-/m0/s1
InChIKeyJUZORKOREIUSSE-NRFANRHFSA-N
XLogP2.79
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.79
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 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 (3R)-3-[[(R)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97171619
tert-butyl (3R)-3-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172657
tert-butyl (2S)-2-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173124
tert-butyl 4-[(2-methylsulfonylphenyl)methylsulfinyl]piperidine-1-carboxylate
CID 23594868
tert-butyl (3R)-3-(1,3-thiazol-5-ylmethylsulfanyl)piperidine-1-carboxylate
CID 97031858
tert-butyl (2S)-2-[[(R)-1,3-thiazol-5-ylmethylsulfinyl]methyl]piperidine-1-carboxylate
CID 97173854
tert-butyl (3R)-3-[(S)-(2-chloro-1,3-thiazol-5-yl)methylsulfinyl]piperidine-1-carboxylate
CID 97171993
tert-butyl 4-[2-(1,3-thiazol-5-ylmethylamino)ethyl]piperazine-1-carboxylate
CID 103792925
tert-butyl 3-methyl-4-(1,3-thiazol-5-ylmethyl)piperazine-1-carboxylate
CID 71635021

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(S)-1,3-thiazol-5-ylmethylsulfinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(S)-1,3-thiazol-5-ylmethylsulfinyl]piperidine-1-carboxylate (CID 97171133) is tert-butyl 4-[(S)-1,3-thiazol-5-ylmethylsulfinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(S)-1,3-thiazol-5-ylmethylsulfinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(S)-1,3-thiazol-5-ylmethylsulfinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC([S@@](=O)Cc2cncs2)CC1.
What is the InChIKey of tert-butyl 4-[(S)-1,3-thiazol-5-ylmethylsulfinyl]piperidine-1-carboxylate?
The InChIKey is JUZORKOREIUSSE-NRFANRHFSA-N. The full InChI is InChI=1S/C14H22N2O3S2/c1-14(2,3)19-13(17)16-6-4-12(5-7-16)21(18)9-11-8-15-10-20-11/h8,10,12H,4-7,9H2,1-3H3/t21-/m0/s1.
What are the key properties of tert-butyl 4-[(S)-1,3-thiazol-5-ylmethylsulfinyl]piperidine-1-carboxylate?
tert-butyl 4-[(S)-1,3-thiazol-5-ylmethylsulfinyl]piperidine-1-carboxylate has a molecular weight of 330.48 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(S)-1,3-thiazol-5-ylmethylsulfinyl]piperidine-1-carboxylate is sourced from PubChem (CID 97171133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).