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

C19H23N3OS — CID 11993586

IUPAC1-[1'-(1,3-thiazol-2-ylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2C2(CCN(Cc3nccs3)CC2)C1
InChIInChI=1S/C19H23N3OS/c1-15(23)22-12-16-4-2-3-5-17(16)19(14-22)6-9-21(10-7-19)13-18-20-8-11-24-18/h2-5,8,11H,6-7,9-10,12-14H2,1H3
InChIKeyHPUDVYBVTZTXLN-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.04
Rot. Bonds2

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

1-[1'-(1,3-thiazol-2-ylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone (PubChem CID 11993586) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-[1'-(1,3-thiazol-2-ylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[1'-(1,3-thiazol-2-ylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone
PubChem CID11993586
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name1-[1'-(1,3-thiazol-2-ylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2C2(CCN(Cc3nccs3)CC2)C1
InChIInChI=1S/C19H23N3OS/c1-15(23)22-12-16-4-2-3-5-17(16)19(14-22)6-9-21(10-7-19)13-18-20-8-11-24-18/h2-5,8,11H,6-7,9-10,12-14H2,1H3
InChIKeyHPUDVYBVTZTXLN-UHFFFAOYSA-N
XLogP3.04
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1'-(1,3-thiazol-2-ylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone?
The IUPAC name of 1-[1'-(1,3-thiazol-2-ylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone (CID 11993586) is 1-[1'-(1,3-thiazol-2-ylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone.
What is the SMILES notation for 1-[1'-(1,3-thiazol-2-ylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone?
The canonical SMILES for 1-[1'-(1,3-thiazol-2-ylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone is CC(=O)N1Cc2ccccc2C2(CCN(Cc3nccs3)CC2)C1.
What is the InChIKey of 1-[1'-(1,3-thiazol-2-ylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone?
The InChIKey is HPUDVYBVTZTXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-15(23)22-12-16-4-2-3-5-17(16)19(14-22)6-9-21(10-7-19)13-18-20-8-11-24-18/h2-5,8,11H,6-7,9-10,12-14H2,1H3.
What are the key properties of 1-[1'-(1,3-thiazol-2-ylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone?
1-[1'-(1,3-thiazol-2-ylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone has a molecular weight of 341.48 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-(1,3-thiazol-2-ylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone is sourced from PubChem (CID 11993586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).