ethyl 4-[2-(1,3-benzothiazol-2-yl)ethylamino]piperidine-1-carboxylate

C17H23N3O2S — CID 57059005

IUPACethyl 4-[2-(1,3-benzothiazol-2-yl)ethylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCCc2nc3ccccc3s2)CC1
InChIInChI=1S/C17H23N3O2S/c1-2-22-17(21)20-11-8-13(9-12-20)18-10-7-16-19-14-5-3-4-6-15(14)23-16/h3-6,13,18H,2,7-12H2,1H3
InChIKeyHGANJBXJEJYOIN-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.05
Rot. Bonds5

About ethyl 4-[2-(1,3-benzothiazol-2-yl)ethylamino]piperidine-1-carboxylate

ethyl 4-[2-(1,3-benzothiazol-2-yl)ethylamino]piperidine-1-carboxylate (PubChem CID 57059005) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is ethyl 4-[2-(1,3-benzothiazol-2-yl)ethylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(1,3-benzothiazol-2-yl)ethylamino]piperidine-1-carboxylate
PubChem CID57059005
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Nameethyl 4-[2-(1,3-benzothiazol-2-yl)ethylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCCc2nc3ccccc3s2)CC1
InChIInChI=1S/C17H23N3O2S/c1-2-22-17(21)20-11-8-13(9-12-20)18-10-7-16-19-14-5-3-4-6-15(14)23-16/h3-6,13,18H,2,7-12H2,1H3
InChIKeyHGANJBXJEJYOIN-UHFFFAOYSA-N
XLogP3.05
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]piperidine-1-carboxylate
CID 31843835
ethyl 4-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111037819
N-[2-(1,3-benzothiazol-2-yl)ethyl]thian-4-amine
CID 43394930
ethyl 4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]piperidine-1-carboxylate
CID 71921306
methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate
CID 2516173
4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-N-phenylpiperidine-1-carboxamide
CID 55502240
1-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 31314077
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2,3-dihydro-1H-inden-2-amine
CID 43512900
5-(1,3-benzothiazol-2-yl)-N-[1-(4-ethoxybenzoyl)piperidin-4-yl]pentanamide
CID 112804098
ethyl (3S)-3-(1,3-benzothiazol-2-ylamino)azepane-1-carboxylate
CID 96578679
2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine
CID 43654900
N-(1,3-benzothiazol-2-ylmethyl)-1-ethylpiperidin-4-amine
CID 28665108

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1,3-benzothiazol-2-yl)ethylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(1,3-benzothiazol-2-yl)ethylamino]piperidine-1-carboxylate (CID 57059005) is ethyl 4-[2-(1,3-benzothiazol-2-yl)ethylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(1,3-benzothiazol-2-yl)ethylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(1,3-benzothiazol-2-yl)ethylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NCCc2nc3ccccc3s2)CC1.
What is the InChIKey of ethyl 4-[2-(1,3-benzothiazol-2-yl)ethylamino]piperidine-1-carboxylate?
The InChIKey is HGANJBXJEJYOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-2-22-17(21)20-11-8-13(9-12-20)18-10-7-16-19-14-5-3-4-6-15(14)23-16/h3-6,13,18H,2,7-12H2,1H3.
What are the key properties of ethyl 4-[2-(1,3-benzothiazol-2-yl)ethylamino]piperidine-1-carboxylate?
ethyl 4-[2-(1,3-benzothiazol-2-yl)ethylamino]piperidine-1-carboxylate has a molecular weight of 333.46 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(1,3-benzothiazol-2-yl)ethylamino]piperidine-1-carboxylate is sourced from PubChem (CID 57059005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).