[3-(1H-pyrazol-4-yl)phenyl]-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethanone

C21H21N3O2S — CID 163309031

About [3-(1H-pyrazol-4-yl)phenyl]-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethanone

[3-(1H-pyrazol-4-yl)phenyl]-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethanone (PubChem CID 163309031) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is [3-(1H-pyrazol-4-yl)phenyl]-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethanone.

Molecular Properties

• Compound Name: [3-(1H-pyrazol-4-yl)phenyl]-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethanone
• PubChem CID: 163309031
• Molecular Formula: C21H21N3O2S
• Molecular Weight: 379.49 g/mol
• Exact Mass: 379.14
• IUPAC Name: [3-(1H-pyrazol-4-yl)phenyl]-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethanone
• SMILES: O=C(c1cccc(-c2cn[nH]c2)c1)N1CCC2(CC1)OCCc1sccc12
• InChI: InChI=1S/C21H21N3O2S/c25-20(16-3-1-2-15(12-16)17-13-22-23-14-17)24-8-6-21(7-9-24)18-5-11-27-19(18)4-10-26-21/h1-3,5,11-14H,4,6-10H2,(H,22,23)
• InChIKey: DUJRNSFIRMWFDC-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.49
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-(1H-pyrazol-4-yl)phenyl]-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethanone?

The IUPAC name of [3-(1H-pyrazol-4-yl)phenyl]-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethanone (CID 163309031) is [3-(1H-pyrazol-4-yl)phenyl]-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethanone.

What is the SMILES notation for [3-(1H-pyrazol-4-yl)phenyl]-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethanone?

The canonical SMILES for [3-(1H-pyrazol-4-yl)phenyl]-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethanone is O=C(c1cccc(-c2cn[nH]c2)c1)N1CCC2(CC1)OCCc1sccc12.

What is the InChIKey of [3-(1H-pyrazol-4-yl)phenyl]-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethanone?

The InChIKey is DUJRNSFIRMWFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c25-20(16-3-1-2-15(12-16)17-13-22-23-14-17)24-8-6-21(7-9-24)18-5-11-27-19(18)4-10-26-21/h1-3,5,11-14H,4,6-10H2,(H,22,23).

What are the key properties of [3-(1H-pyrazol-4-yl)phenyl]-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethanone?

[3-(1H-pyrazol-4-yl)phenyl]-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethanone has a molecular weight of 379.49 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1H-pyrazol-4-yl)phenyl]-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethanone is sourced from PubChem (CID 163309031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).