ethyl 1-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperidine-4-carboxylate

C18H22FN3O3S — CID 90605738

IUPACethyl 1-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN(C)c2nc3c(F)cccc3s2)CC1
InChIInChI=1S/C18H22FN3O3S/c1-3-25-17(24)12-7-9-22(10-8-12)15(23)11-21(2)18-20-16-13(19)5-4-6-14(16)26-18/h4-6,12H,3,7-11H2,1-2H3
InChIKeyGXMHMGOKDIQEQV-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.67
Rot. Bonds5

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

ethyl 1-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperidine-4-carboxylate (PubChem CID 90605738) has the molecular formula C18H22FN3O3S and a molecular weight of 379.46 g/mol. Its IUPAC name is ethyl 1-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperidine-4-carboxylate
PubChem CID90605738
Molecular FormulaC18H22FN3O3S
Molecular Weight379.46 g/mol
Exact Mass379.14
IUPAC Nameethyl 1-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN(C)c2nc3c(F)cccc3s2)CC1
InChIInChI=1S/C18H22FN3O3S/c1-3-25-17(24)12-7-9-22(10-8-12)15(23)11-21(2)18-20-16-13(19)5-4-6-14(16)26-18/h4-6,12H,3,7-11H2,1-2H3
InChIKeyGXMHMGOKDIQEQV-UHFFFAOYSA-N
XLogP2.67
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-(2-methylpiperidin-1-yl)ethanone
CID 90605732
ethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]piperidine-4-carboxylate
CID 35880910
ethyl 1-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 9062022
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone
CID 56765768
ethyl 1-[2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-4-carboxylate
CID 50772487
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-oxothiolan-3-yl)acetamide
CID 90605895
ethyl 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetyl]piperidine-4-carboxylate
CID 112769549
ethyl 1-(2-amino-3-fluorobenzoyl)piperidine-4-carboxylate
CID 80503441
1-(4-fluoro-1,3-benzothiazol-2-yl)-N,N-dimethylpiperidine-4-carboxamide
CID 90609454
ethyl 1-[2-(3-fluorophenyl)acetyl]piperidine-4-carboxylate
CID 43404272
ethyl 1-[(2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 115879637
ethyl 1-[2-[N-(dimethylsulfamoyl)anilino]acetyl]piperidine-4-carboxylate
CID 6456631

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperidine-4-carboxylate (CID 90605738) is ethyl 1-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CN(C)c2nc3c(F)cccc3s2)CC1.
What is the InChIKey of ethyl 1-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperidine-4-carboxylate?
The InChIKey is GXMHMGOKDIQEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3S/c1-3-25-17(24)12-7-9-22(10-8-12)15(23)11-21(2)18-20-16-13(19)5-4-6-14(16)26-18/h4-6,12H,3,7-11H2,1-2H3.
What are the key properties of ethyl 1-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperidine-4-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 90605738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).