ethyl 1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxylate

C17H22N2O2S — CID 4662252

IUPACethyl 1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc3ccc(CC)cc3s2)CC1
InChIInChI=1S/C17H22N2O2S/c1-3-12-5-6-14-15(11-12)22-17(18-14)19-9-7-13(8-10-19)16(20)21-4-2/h5-6,11,13H,3-4,7-10H2,1-2H3
InChIKeyRAQKFYHJKJZRHI-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.64
Rot. Bonds4

About ethyl 1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxylate

ethyl 1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxylate (PubChem CID 4662252) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is ethyl 1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxylate
PubChem CID4662252
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Nameethyl 1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc3ccc(CC)cc3s2)CC1
InChIInChI=1S/C17H22N2O2S/c1-3-12-5-6-14-15(11-12)22-17(18-14)19-9-7-13(8-10-19)16(20)21-4-2/h5-6,11,13H,3-4,7-10H2,1-2H3
InChIKeyRAQKFYHJKJZRHI-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(6-Ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7538937
1-[4-(6-Ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 7538944
N-(3-(dimethylamino)propyl)-N-(6-methylbenzo[d]thiazol-2-yl)acetamide hydrochloride
CID 16194665
N-(5,6-dimethylbenzo[d]thiazol-2-yl)-N-(2-morpholinoethyl)butyramide hydrochloride
CID 18583489
4,6-Dimethyl-2-[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]-1,3-benzothiazole
CID 3236417
2-(4-ethyl-1-piperazinyl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 6459071
N~1~-[3-(dimethylamino)propyl]-N~1~-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 7208523
Cyclopropyl(4-(6-ethylbenzo[d]thiazol-2-yl)piperazin-1-yl)methanone
CID 7292551
Ethyl 2-[1,3-benzothiazol-2-yl(methyl)amino]-3-phenylpropanoate
CID 9997373
1-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)piperidine-4-carboxamide
CID 15987809
N-{2-[butyl(methyl)amino]ethyl}-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 15987819
1-(6-Ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxylic acid
CID 16010392

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxylate (CID 4662252) is ethyl 1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc3ccc(CC)cc3s2)CC1.
What is the InChIKey of ethyl 1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxylate?
The InChIKey is RAQKFYHJKJZRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-3-12-5-6-14-15(11-12)22-17(18-14)19-9-7-13(8-10-19)16(20)21-4-2/h5-6,11,13H,3-4,7-10H2,1-2H3.
What are the key properties of ethyl 1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxylate?
ethyl 1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxylate has a molecular weight of 318.44 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 4662252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).