1'-(2-benzylsulfanylacetyl)spiro[2-benzofuran-3,3'-piperidine]-1-one

C21H21NO3S — CID 90618497

IUPAC1'-(2-benzylsulfanylacetyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
SMILESO=C1OC2(CCCN(C(=O)CSCc3ccccc3)C2)c2ccccc21
InChIInChI=1S/C21H21NO3S/c23-19(14-26-13-16-7-2-1-3-8-16)22-12-6-11-21(15-22)18-10-5-4-9-17(18)20(24)25-21/h1-5,7-10H,6,11-15H2
InChIKeyKRQDJTCNKDGMEV-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.61
Rot. Bonds4

About 1'-(2-benzylsulfanylacetyl)spiro[2-benzofuran-3,3'-piperidine]-1-one

1'-(2-benzylsulfanylacetyl)spiro[2-benzofuran-3,3'-piperidine]-1-one (PubChem CID 90618497) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1'-(2-benzylsulfanylacetyl)spiro[2-benzofuran-3,3'-piperidine]-1-one.

Molecular Properties

Compound Name1'-(2-benzylsulfanylacetyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
PubChem CID90618497
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name1'-(2-benzylsulfanylacetyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
SMILESO=C1OC2(CCCN(C(=O)CSCc3ccccc3)C2)c2ccccc21
InChIInChI=1S/C21H21NO3S/c23-19(14-26-13-16-7-2-1-3-8-16)22-12-6-11-21(15-22)18-10-5-4-9-17(18)20(24)25-21/h1-5,7-10H,6,11-15H2
InChIKeyKRQDJTCNKDGMEV-UHFFFAOYSA-N
XLogP3.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(2-benzylsulfanylacetyl)spiro[2-benzofuran-3,3'-piperidine]-1-one?
The IUPAC name of 1'-(2-benzylsulfanylacetyl)spiro[2-benzofuran-3,3'-piperidine]-1-one (CID 90618497) is 1'-(2-benzylsulfanylacetyl)spiro[2-benzofuran-3,3'-piperidine]-1-one.
What is the SMILES notation for 1'-(2-benzylsulfanylacetyl)spiro[2-benzofuran-3,3'-piperidine]-1-one?
The canonical SMILES for 1'-(2-benzylsulfanylacetyl)spiro[2-benzofuran-3,3'-piperidine]-1-one is O=C1OC2(CCCN(C(=O)CSCc3ccccc3)C2)c2ccccc21.
What is the InChIKey of 1'-(2-benzylsulfanylacetyl)spiro[2-benzofuran-3,3'-piperidine]-1-one?
The InChIKey is KRQDJTCNKDGMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c23-19(14-26-13-16-7-2-1-3-8-16)22-12-6-11-21(15-22)18-10-5-4-9-17(18)20(24)25-21/h1-5,7-10H,6,11-15H2.
What are the key properties of 1'-(2-benzylsulfanylacetyl)spiro[2-benzofuran-3,3'-piperidine]-1-one?
1'-(2-benzylsulfanylacetyl)spiro[2-benzofuran-3,3'-piperidine]-1-one has a molecular weight of 367.47 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-benzylsulfanylacetyl)spiro[2-benzofuran-3,3'-piperidine]-1-one is sourced from PubChem (CID 90618497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).