tert-butyl (2R)-2-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate

C18H24N2O3S2 — CID 97173831

IUPACtert-butyl (2R)-2-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1C[S@](=O)c1nc2ccccc2s1
InChIInChI=1S/C18H24N2O3S2/c1-18(2,3)23-17(21)20-11-7-6-8-13(20)12-25(22)16-19-14-9-4-5-10-15(14)24-16/h4-5,9-10,13H,6-8,11-12H2,1-3H3/t13-,25+/m1/s1
InChIKeyMRGMVUAQYQFSJR-SHZVTRLKSA-N
MW380.54 g/mol
LogP4.19
Rot. Bonds3

About tert-butyl (2R)-2-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate (PubChem CID 97173831) has the molecular formula C18H24N2O3S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate
PubChem CID97173831
Molecular FormulaC18H24N2O3S2
Molecular Weight380.54 g/mol
Exact Mass380.12
IUPAC Nametert-butyl (2R)-2-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1C[S@](=O)c1nc2ccccc2s1
InChIInChI=1S/C18H24N2O3S2/c1-18(2,3)23-17(21)20-11-7-6-8-13(20)12-25(22)16-19-14-9-4-5-10-15(14)24-16/h4-5,9-10,13H,6-8,11-12H2,1-3H3/t13-,25+/m1/s1
InChIKeyMRGMVUAQYQFSJR-SHZVTRLKSA-N
XLogP4.19
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172632
tert-butyl (2R)-2-[2-(1,3-benzothiazol-2-yloxy)ethyl]piperidine-1-carboxylate
CID 97173356
tert-butyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 71302286
tert-butyl 2-(1H-benzimidazol-2-ylsulfinylmethyl)pyrrolidine-1-carboxylate
CID 71631503
tert-butyl (2R)-2-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176259
tert-butyl (2R)-2-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97173777
tert-butyl 2-(1,3-thiazol-2-ylsulfinylmethyl)pyrrolidine-1-carboxylate
CID 71631501
tert-butyl (2S)-2-[[(R)-(2-chloropyrimidin-4-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97173774
tert-butyl (2R)-2-[[(S)-(6-methylpyridazin-3-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176522
tert-butyl (2S)-2-[[(R)-(6-bromo-2-pyridinyl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173034
tert-butyl (2R)-2-[[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001680
tert-butyl (2R)-2-[[(S)-(3-methylpyrazin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176167

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate (CID 97173831) is tert-butyl (2R)-2-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@@H]1C[S@](=O)c1nc2ccccc2s1.
What is the InChIKey of tert-butyl (2R)-2-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate?
The InChIKey is MRGMVUAQYQFSJR-SHZVTRLKSA-N. The full InChI is InChI=1S/C18H24N2O3S2/c1-18(2,3)23-17(21)20-11-7-6-8-13(20)12-25(22)16-19-14-9-4-5-10-15(14)24-16/h4-5,9-10,13H,6-8,11-12H2,1-3H3/t13-,25+/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate has a molecular weight of 380.54 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97173831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).