2-(3,5-dimethylpyrazol-1-yl)-1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)ethanone

C22H25N5O2S — CID 170509517

IUPAC2-(3,5-dimethylpyrazol-1-yl)-1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)ethanone
SMILESCc1cc(C)n(CC(=O)N2CCC3(CC2)OCCc2cc(-c4cnccn4)sc23)n1
InChIInChI=1S/C22H25N5O2S/c1-15-11-16(2)27(25-15)14-20(28)26-8-4-22(5-9-26)21-17(3-10-29-22)12-19(30-21)18-13-23-6-7-24-18/h6-7,11-13H,3-5,8-10,14H2,1-2H3
InChIKeyXLUJJUIMYSMWOI-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.11
Rot. Bonds3

About 2-(3,5-dimethylpyrazol-1-yl)-1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)ethanone

2-(3,5-dimethylpyrazol-1-yl)-1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)ethanone (PubChem CID 170509517) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)ethanone
PubChem CID170509517
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)ethanone
SMILESCc1cc(C)n(CC(=O)N2CCC3(CC2)OCCc2cc(-c4cnccn4)sc23)n1
InChIInChI=1S/C22H25N5O2S/c1-15-11-16(2)27(25-15)14-20(28)26-8-4-22(5-9-26)21-17(3-10-29-22)12-19(30-21)18-13-23-6-7-24-18/h6-7,11-13H,3-5,8-10,14H2,1-2H3
InChIKeyXLUJJUIMYSMWOI-UHFFFAOYSA-N
XLogP3.11
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2-pyridin-2-ylsulfanylethanone
CID 170502068
oxan-4-yl-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
CID 170506293
(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone
CID 170509470
3-[2-oxo-2-(2-pyrazin-2-ylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)ethyl]imidazolidine-2,4-dione
CID 170505668
1-[2-oxo-2-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)ethyl]piperidin-2-one
CID 170507477
3-[3-oxo-3-(2-pyrazin-2-ylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propyl]oxolan-2-one
CID 170509154
[2-(6-methyl-2-pyridinyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-(1H-pyrrol-2-yl)methanone
CID 155496253
2-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 125007709
2-(6-methylpyridazin-3-yl)-1'-propylsulfonylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 155508041
1-[3-oxo-3-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)propyl]pyrrolidin-2-one
CID 170508089
[(1R,6S,8R)-3-azabicyclo[4.2.0]octan-8-yl]-(2-pyrazin-2-ylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone
CID 170503388
2-(3-methyl-4-pyridinyl)-1'-(1,3-thiazol-2-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 155509497

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)ethanone?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)ethanone (CID 170509517) is 2-(3,5-dimethylpyrazol-1-yl)-1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)ethanone.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)ethanone?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)ethanone is Cc1cc(C)n(CC(=O)N2CCC3(CC2)OCCc2cc(-c4cnccn4)sc23)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)ethanone?
The InChIKey is XLUJJUIMYSMWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-15-11-16(2)27(25-15)14-20(28)26-8-4-22(5-9-26)21-17(3-10-29-22)12-19(30-21)18-13-23-6-7-24-18/h6-7,11-13H,3-5,8-10,14H2,1-2H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)ethanone?
2-(3,5-dimethylpyrazol-1-yl)-1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)ethanone has a molecular weight of 423.54 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)ethanone is sourced from PubChem (CID 170509517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).