1-[1'-(thian-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone

C20H28N2OS — CID 58089524

IUPAC1-[1'-(thian-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2C2(CCN(C3CCSCC3)CC2)C1
InChIInChI=1S/C20H28N2OS/c1-16(23)22-14-17-4-2-3-5-19(17)20(15-22)8-10-21(11-9-20)18-6-12-24-13-7-18/h2-5,18H,6-15H2,1H3
InChIKeyWRHJZBWXBJWHAL-UHFFFAOYSA-N
MW344.52 g/mol
LogP3.28
Rot. Bonds1

About 1-[1'-(thian-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone

1-[1'-(thian-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone (PubChem CID 58089524) has the molecular formula C20H28N2OS and a molecular weight of 344.52 g/mol. Its IUPAC name is 1-[1'-(thian-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[1'-(thian-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone
PubChem CID58089524
Molecular FormulaC20H28N2OS
Molecular Weight344.52 g/mol
Exact Mass344.19
IUPAC Name1-[1'-(thian-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2C2(CCN(C3CCSCC3)CC2)C1
InChIInChI=1S/C20H28N2OS/c1-16(23)22-14-17-4-2-3-5-19(17)20(15-22)8-10-21(11-9-20)18-6-12-24-13-7-18/h2-5,18H,6-15H2,1H3
InChIKeyWRHJZBWXBJWHAL-UHFFFAOYSA-N
XLogP3.28
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1'-(thian-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone?
The IUPAC name of 1-[1'-(thian-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone (CID 58089524) is 1-[1'-(thian-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone.
What is the SMILES notation for 1-[1'-(thian-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone?
The canonical SMILES for 1-[1'-(thian-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone is CC(=O)N1Cc2ccccc2C2(CCN(C3CCSCC3)CC2)C1.
What is the InChIKey of 1-[1'-(thian-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone?
The InChIKey is WRHJZBWXBJWHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2OS/c1-16(23)22-14-17-4-2-3-5-19(17)20(15-22)8-10-21(11-9-20)18-6-12-24-13-7-18/h2-5,18H,6-15H2,1H3.
What are the key properties of 1-[1'-(thian-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone?
1-[1'-(thian-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone has a molecular weight of 344.52 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-(thian-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone is sourced from PubChem (CID 58089524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).