1-N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-N-ethylpiperidine-1,3-dicarboxamide

C22H23FN4O2S — CID 86897139

IUPAC1-N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-N-ethylpiperidine-1,3-dicarboxamide
SMILESCCNC(=O)C1CCCN(C(=O)Nc2ccc(F)cc2-c2nc3ccccc3s2)C1
InChIInChI=1S/C22H23FN4O2S/c1-2-24-20(28)14-6-5-11-27(13-14)22(29)26-17-10-9-15(23)12-16(17)21-25-18-7-3-4-8-19(18)30-21/h3-4,7-10,12,14H,2,5-6,11,13H2,1H3,(H,24,28)(H,26,29)
InChIKeyLLAITFDICNUDFJ-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.48
Rot. Bonds4

About 1-N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-N-ethylpiperidine-1,3-dicarboxamide

1-N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-N-ethylpiperidine-1,3-dicarboxamide (PubChem CID 86897139) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-N-ethylpiperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-N-ethylpiperidine-1,3-dicarboxamide
PubChem CID86897139
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC Name1-N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-N-ethylpiperidine-1,3-dicarboxamide
SMILESCCNC(=O)C1CCCN(C(=O)Nc2ccc(F)cc2-c2nc3ccccc3s2)C1
InChIInChI=1S/C22H23FN4O2S/c1-2-24-20(28)14-6-5-11-27(13-14)22(29)26-17-10-9-15(23)12-16(17)21-25-18-7-3-4-8-19(18)30-21/h3-4,7-10,12,14H,2,5-6,11,13H2,1H3,(H,24,28)(H,26,29)
InChIKeyLLAITFDICNUDFJ-UHFFFAOYSA-N
XLogP4.48
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-hydroxy-3-methylpiperidine-1-carboxamide
CID 126784409
N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 55606343
N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-piperidin-3-ylbutanamide
CID 119778650
N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]benzamide
CID 162385471
N-(1,3-benzothiazol-2-yl)-1-propanoylpiperidine-3-carboxamide
CID 60527440
(2S)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 40860794
N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-thiomorpholin-3-ylacetamide
CID 119938914
3-N-ethyl-1-N-[4-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
CID 50846126
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
CID 112825032
N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-4-(trifluoromethyl)benzamide
CID 162385461
1-N-(3-butan-2-yloxyphenyl)-3-N-ethylpiperidine-1,3-dicarboxamide
CID 49117902
(3R)-3-N-(2-ethylphenyl)-1-N-(4-fluorophenyl)piperidine-1,3-dicarboxamide
CID 51686700

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-N-ethylpiperidine-1,3-dicarboxamide?
The IUPAC name of 1-N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-N-ethylpiperidine-1,3-dicarboxamide (CID 86897139) is 1-N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-N-ethylpiperidine-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-N-ethylpiperidine-1,3-dicarboxamide?
The canonical SMILES for 1-N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-N-ethylpiperidine-1,3-dicarboxamide is CCNC(=O)C1CCCN(C(=O)Nc2ccc(F)cc2-c2nc3ccccc3s2)C1.
What is the InChIKey of 1-N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-N-ethylpiperidine-1,3-dicarboxamide?
The InChIKey is LLAITFDICNUDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-2-24-20(28)14-6-5-11-27(13-14)22(29)26-17-10-9-15(23)12-16(17)21-25-18-7-3-4-8-19(18)30-21/h3-4,7-10,12,14H,2,5-6,11,13H2,1H3,(H,24,28)(H,26,29).
What are the key properties of 1-N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-N-ethylpiperidine-1,3-dicarboxamide?
1-N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-N-ethylpiperidine-1,3-dicarboxamide has a molecular weight of 426.52 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-N-ethylpiperidine-1,3-dicarboxamide is sourced from PubChem (CID 86897139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).