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

C18H24N2O3S2 — CID 97172632

IUPACtert-butyl (3S)-3-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C[S@](=O)c2nc3ccccc3s2)C1
InChIInChI=1S/C18H24N2O3S2/c1-18(2,3)23-17(21)20-10-6-7-13(11-20)12-25(22)16-19-14-8-4-5-9-15(14)24-16/h4-5,8-9,13H,6-7,10-12H2,1-3H3/t13-,25-/m0/s1
InChIKeyOVCHHHJTZCLYFD-CANCMXDXSA-N
MW380.54 g/mol
LogP4.05
Rot. Bonds3

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

tert-butyl (3S)-3-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate (PubChem CID 97172632) has the molecular formula C18H24N2O3S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate
PubChem CID97172632
Molecular FormulaC18H24N2O3S2
Molecular Weight380.54 g/mol
Exact Mass380.12
IUPAC Nametert-butyl (3S)-3-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C[S@](=O)c2nc3ccccc3s2)C1
InChIInChI=1S/C18H24N2O3S2/c1-18(2,3)23-17(21)20-10-6-7-13(11-20)12-25(22)16-19-14-8-4-5-9-15(14)24-16/h4-5,8-9,13H,6-7,10-12H2,1-3H3/t13-,25-/m0/s1
InChIKeyOVCHHHJTZCLYFD-CANCMXDXSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

tert-butyl (2R)-2-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97173831
tert-butyl 3-[(3-chloroquinoxalin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71631274
tert-butyl 3-[3-(1,3-benzothiazol-2-yloxy)propyl]piperidine-1-carboxylate
CID 71631021
tert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172525
tert-butyl (3R)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172579
tert-butyl (3S)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172578
tert-butyl (3S)-3-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176263
tert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71630335
tert-butyl (3R)-3-[[(R)-(5-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176473
tert-butyl (3S)-3-[[(R)-pyridin-4-ylmethylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172646
tert-butyl 3-(sulfinamoylmethyl)piperidine-1-carboxylate
CID 165459517
tert-butyl (3S)-3-[(3-methoxyquinoxalin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97168352

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate (CID 97172632) is tert-butyl (3S)-3-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](C[S@](=O)c2nc3ccccc3s2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate?
The InChIKey is OVCHHHJTZCLYFD-CANCMXDXSA-N. The full InChI is InChI=1S/C18H24N2O3S2/c1-18(2,3)23-17(21)20-10-6-7-13(11-20)12-25(22)16-19-14-8-4-5-9-15(14)24-16/h4-5,8-9,13H,6-7,10-12H2,1-3H3/t13-,25-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate has a molecular weight of 380.54 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97172632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).