tert-butyl (2S,5S)-2-(1,3-benzothiazol-5-yl)-4-hydroxy-5-methylpiperidine-1-carboxylate

C18H24N2O3S — CID 164752232

IUPACtert-butyl (2S,5S)-2-(1,3-benzothiazol-5-yl)-4-hydroxy-5-methylpiperidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)[C@H](c2ccc3scnc3c2)CC1O
InChIInChI=1S/C18H24N2O3S/c1-11-9-20(17(22)23-18(2,3)4)14(8-15(11)21)12-5-6-16-13(7-12)19-10-24-16/h5-7,10-11,14-15,21H,8-9H2,1-4H3/t11-,14-,15?/m0/s1
InChIKeyRQDYOIMXEXRESO-NRHGISANSA-N
MW348.47 g/mol
LogP3.98
Rot. Bonds1

About tert-butyl (2S,5S)-2-(1,3-benzothiazol-5-yl)-4-hydroxy-5-methylpiperidine-1-carboxylate

tert-butyl (2S,5S)-2-(1,3-benzothiazol-5-yl)-4-hydroxy-5-methylpiperidine-1-carboxylate (PubChem CID 164752232) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-(1,3-benzothiazol-5-yl)-4-hydroxy-5-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-(1,3-benzothiazol-5-yl)-4-hydroxy-5-methylpiperidine-1-carboxylate
PubChem CID164752232
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Nametert-butyl (2S,5S)-2-(1,3-benzothiazol-5-yl)-4-hydroxy-5-methylpiperidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)[C@H](c2ccc3scnc3c2)CC1O
InChIInChI=1S/C18H24N2O3S/c1-11-9-20(17(22)23-18(2,3)4)14(8-15(11)21)12-5-6-16-13(7-12)19-10-24-16/h5-7,10-11,14-15,21H,8-9H2,1-4H3/t11-,14-,15?/m0/s1
InChIKeyRQDYOIMXEXRESO-NRHGISANSA-N
XLogP3.98
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl 2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate
CID 165033779
tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylate
CID 175932519
tert-butyl 6-(1,3-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164753620
benzyl (2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate
CID 169112142
tert-butyl (2R)-2-(3-bromophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate
CID 175470940
tert-butyl 2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 85292256
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,4R,5R)-2-(1,3-benzothiazol-5-yl)-4-ethyl-5-methylpiperidin-1-yl]-2-oxoacetamide
CID 164997318
sodium;tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate;hydride
CID 175932527
N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,4S,5S)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(2-methylpropyl)piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,4R,5S)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(2-methylpropyl)piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(2-methylpropyl)piperidin-1-yl]-2-oxoacetamide
CID 165094678
tert-butyl 4-(1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 141422344
[2-fluoro-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]boronic acid
CID 174202833

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-(1,3-benzothiazol-5-yl)-4-hydroxy-5-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-(1,3-benzothiazol-5-yl)-4-hydroxy-5-methylpiperidine-1-carboxylate (CID 164752232) is tert-butyl (2S,5S)-2-(1,3-benzothiazol-5-yl)-4-hydroxy-5-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-(1,3-benzothiazol-5-yl)-4-hydroxy-5-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-(1,3-benzothiazol-5-yl)-4-hydroxy-5-methylpiperidine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](c2ccc3scnc3c2)CC1O.
What is the InChIKey of tert-butyl (2S,5S)-2-(1,3-benzothiazol-5-yl)-4-hydroxy-5-methylpiperidine-1-carboxylate?
The InChIKey is RQDYOIMXEXRESO-NRHGISANSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-11-9-20(17(22)23-18(2,3)4)14(8-15(11)21)12-5-6-16-13(7-12)19-10-24-16/h5-7,10-11,14-15,21H,8-9H2,1-4H3/t11-,14-,15?/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-(1,3-benzothiazol-5-yl)-4-hydroxy-5-methylpiperidine-1-carboxylate?
tert-butyl (2S,5S)-2-(1,3-benzothiazol-5-yl)-4-hydroxy-5-methylpiperidine-1-carboxylate has a molecular weight of 348.47 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-(1,3-benzothiazol-5-yl)-4-hydroxy-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 164752232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).