ethyl 2-(1-ethylpiperidin-4-yl)-1,3-benzothiazole-6-carboxylate

C17H22N2O2S — CID 164875141

IUPACethyl 2-(1-ethylpiperidin-4-yl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(C3CCN(CC)CC3)sc2c1
InChIInChI=1S/C17H22N2O2S/c1-3-19-9-7-12(8-10-19)16-18-14-6-5-13(11-15(14)22-16)17(20)21-4-2/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyNDTSOSSPRZBSGG-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.67
Rot. Bonds4

About ethyl 2-(1-ethylpiperidin-4-yl)-1,3-benzothiazole-6-carboxylate

ethyl 2-(1-ethylpiperidin-4-yl)-1,3-benzothiazole-6-carboxylate (PubChem CID 164875141) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is ethyl 2-(1-ethylpiperidin-4-yl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1-ethylpiperidin-4-yl)-1,3-benzothiazole-6-carboxylate
PubChem CID164875141
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Nameethyl 2-(1-ethylpiperidin-4-yl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(C3CCN(CC)CC3)sc2c1
InChIInChI=1S/C17H22N2O2S/c1-3-19-9-7-12(8-10-19)16-18-14-6-5-13(11-15(14)22-16)17(20)21-4-2/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyNDTSOSSPRZBSGG-UHFFFAOYSA-N
XLogP3.67
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine
CID 164572058
ethyl 2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 59625687
ethyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 74927118
ethyl 2-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate
CID 86612185
ethyl 2-pyridin-4-yl-1,3-benzothiazole-6-carboxylate
CID 95909727
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate
CID 86612184
ethyl 2-[4-[(2,6-difluorobenzoyl)amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 165390342
ethyl 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylbenzoate
CID 17498192
N-[(4-cyanophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide
CID 164875088
ethyl 2-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxylate
CID 6411679
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
ethyl 2-(2-chlorophenyl)-1,3-benzothiazole-6-carboxylate
CID 95930233

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-ethylpiperidin-4-yl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(1-ethylpiperidin-4-yl)-1,3-benzothiazole-6-carboxylate (CID 164875141) is ethyl 2-(1-ethylpiperidin-4-yl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(1-ethylpiperidin-4-yl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(1-ethylpiperidin-4-yl)-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(C3CCN(CC)CC3)sc2c1.
What is the InChIKey of ethyl 2-(1-ethylpiperidin-4-yl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is NDTSOSSPRZBSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-3-19-9-7-12(8-10-19)16-18-14-6-5-13(11-15(14)22-16)17(20)21-4-2/h5-6,11-12H,3-4,7-10H2,1-2H3.
What are the key properties of ethyl 2-(1-ethylpiperidin-4-yl)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(1-ethylpiperidin-4-yl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 318.44 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-ethylpiperidin-4-yl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 164875141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).