methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate

C14H16N2O2S — CID 113223222

IUPACmethyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2nc3ccccc3s2)C1
InChIInChI=1S/C14H16N2O2S/c1-18-13(17)10-5-4-8-16(9-10)14-15-11-6-2-3-7-12(11)19-14/h2-3,6-7,10H,4-5,8-9H2,1H3
InChIKeyJCILXLYVSHWDEL-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.69
Rot. Bonds2

About methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate

methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate (PubChem CID 113223222) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
PubChem CID113223222
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Namemethyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2nc3ccccc3s2)C1
InChIInChI=1S/C14H16N2O2S/c1-18-13(17)10-5-4-8-16(9-10)14-15-11-6-2-3-7-12(11)19-14/h2-3,6-7,10H,4-5,8-9H2,1H3
InChIKeyJCILXLYVSHWDEL-UHFFFAOYSA-N
XLogP2.69
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 90609959
ethyl 1-[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 90609936
methyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]amino]benzoate
CID 90610013
1-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)piperidine-3-carboxamide
CID 90609956
[(3R)-2-oxooxolan-3-yl] (3S)-1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 94383813
methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate
CID 79047230
(3S)-1-(1,3-benzothiazol-2-yl)-N-[3-(cyclopropanecarbonylamino)phenyl]piperidine-3-carboxamide
CID 51950778
1-(1,3-benzothiazol-2-yl)-N-(4-methylsulfanylphenyl)piperidine-3-carboxamide
CID 90609916
methyl (2S)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylate
CID 136589227
1-(1,3-benzothiazol-2-yl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 90610044
[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
CID 90610083
1-(1,3-benzothiazol-2-yl)-N-[2-(benzylamino)-2-oxoethyl]piperidine-3-carboxamide
CID 47047183

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate (CID 113223222) is methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate is COC(=O)C1CCCN(c2nc3ccccc3s2)C1.
What is the InChIKey of methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate?
The InChIKey is JCILXLYVSHWDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-18-13(17)10-5-4-8-16(9-10)14-15-11-6-2-3-7-12(11)19-14/h2-3,6-7,10H,4-5,8-9H2,1H3.
What are the key properties of methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate?
methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate has a molecular weight of 276.36 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate is sourced from PubChem (CID 113223222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).