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

C21H25N3O3S — CID 170506293

IUPACoxan-4-yl-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
SMILESO=C(C1CCOCC1)N1CCC2(CC1)OCCc1cc(-c3cnccn3)sc12
InChIInChI=1S/C21H25N3O3S/c25-20(15-1-10-26-11-2-15)24-8-4-21(5-9-24)19-16(3-12-27-21)13-18(28-19)17-14-22-6-7-23-17/h6-7,13-15H,1-5,8-12H2
InChIKeyZEGCSBCLLVHSTI-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.02
Rot. Bonds2

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

oxan-4-yl-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone (PubChem CID 170506293) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is oxan-4-yl-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Nameoxan-4-yl-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
PubChem CID170506293
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Nameoxan-4-yl-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
SMILESO=C(C1CCOCC1)N1CCC2(CC1)OCCc1cc(-c3cnccn3)sc12
InChIInChI=1S/C21H25N3O3S/c25-20(15-1-10-26-11-2-15)24-8-4-21(5-9-24)19-16(3-12-27-21)13-18(28-19)17-14-22-6-7-23-17/h6-7,13-15H,1-5,8-12H2
InChIKeyZEGCSBCLLVHSTI-UHFFFAOYSA-N
XLogP3.02
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone?
The IUPAC name of oxan-4-yl-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone (CID 170506293) is oxan-4-yl-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for oxan-4-yl-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for oxan-4-yl-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone is O=C(C1CCOCC1)N1CCC2(CC1)OCCc1cc(-c3cnccn3)sc12.
What is the InChIKey of oxan-4-yl-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone?
The InChIKey is ZEGCSBCLLVHSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c25-20(15-1-10-26-11-2-15)24-8-4-21(5-9-24)19-16(3-12-27-21)13-18(28-19)17-14-22-6-7-23-17/h6-7,13-15H,1-5,8-12H2.
What are the key properties of oxan-4-yl-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone?
oxan-4-yl-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone has a molecular weight of 399.52 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 170506293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).