benzyl (2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate

C21H22N2O2S — CID 169112142

IUPACbenzyl (2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate
SMILESC[C@H]1CC[C@H](c2ccc3scnc3c2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H22N2O2S/c1-15-7-9-19(17-8-10-20-18(11-17)22-14-26-20)23(12-15)21(24)25-13-16-5-3-2-4-6-16/h2-6,8,10-11,14-15,19H,7,9,12-13H2,1H3/t15-,19+/m0/s1
InChIKeyGRDFVUHJYFRHKG-HNAYVOBHSA-N
MW366.49 g/mol
LogP5.41
Rot. Bonds3

About benzyl (2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate

benzyl (2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate (PubChem CID 169112142) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is benzyl (2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate
PubChem CID169112142
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Namebenzyl (2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate
SMILESC[C@H]1CC[C@H](c2ccc3scnc3c2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H22N2O2S/c1-15-7-9-19(17-8-10-20-18(11-17)22-14-26-20)23(12-15)21(24)25-13-16-5-3-2-4-6-16/h2-6,8,10-11,14-15,19H,7,9,12-13H2,1H3/t15-,19+/m0/s1
InChIKeyGRDFVUHJYFRHKG-HNAYVOBHSA-N
XLogP5.41
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
benzyl (2S,5R)-2-(aminomethyl)-5-methylpiperidine-1-carboxylate
CID 125117276
tert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 169114013
2-[5-methyl-2-(4-phenylmethoxyphenyl)piperidin-1-yl]-2-oxoacetamide
CID 169115093
2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole
CID 164970750
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl (2S,5S)-2-(4-cyanophenyl)-5-hydroxypiperidine-1-carboxylate
CID 125483095
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
2-fluoro-4-(1-phenylmethoxycarbonylpyrrolidin-2-yl)benzoic acid
CID 66621304
benzyl (2S,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 97112056
(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 178194460
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate (CID 169112142) is benzyl (2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate is C[C@H]1CC[C@H](c2ccc3scnc3c2)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate?
The InChIKey is GRDFVUHJYFRHKG-HNAYVOBHSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-15-7-9-19(17-8-10-20-18(11-17)22-14-26-20)23(12-15)21(24)25-13-16-5-3-2-4-6-16/h2-6,8,10-11,14-15,19H,7,9,12-13H2,1H3/t15-,19+/m0/s1.
What are the key properties of benzyl (2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate?
benzyl (2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate has a molecular weight of 366.49 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 169112142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).