1'-[2-(4-propan-2-ylsulfanylphenyl)acetyl]spiro[2-benzofuran-3,4'-piperidine]-1-one

C23H25NO3S — CID 72719181

IUPAC1'-[2-(4-propan-2-ylsulfanylphenyl)acetyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCC(C)Sc1ccc(CC(=O)N2CCC3(CC2)OC(=O)c2ccccc23)cc1
InChIInChI=1S/C23H25NO3S/c1-16(2)28-18-9-7-17(8-10-18)15-21(25)24-13-11-23(12-14-24)20-6-4-3-5-19(20)22(26)27-23/h3-10,16H,11-15H2,1-2H3
InChIKeyKDMWJDUBAYYWJK-UHFFFAOYSA-N
MW395.52 g/mol
LogP4.42
Rot. Bonds4

About 1'-[2-(4-propan-2-ylsulfanylphenyl)acetyl]spiro[2-benzofuran-3,4'-piperidine]-1-one

1'-[2-(4-propan-2-ylsulfanylphenyl)acetyl]spiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 72719181) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is 1'-[2-(4-propan-2-ylsulfanylphenyl)acetyl]spiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-[2-(4-propan-2-ylsulfanylphenyl)acetyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID72719181
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC Name1'-[2-(4-propan-2-ylsulfanylphenyl)acetyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCC(C)Sc1ccc(CC(=O)N2CCC3(CC2)OC(=O)c2ccccc23)cc1
InChIInChI=1S/C23H25NO3S/c1-16(2)28-18-9-7-17(8-10-18)15-21(25)24-13-11-23(12-14-24)20-6-4-3-5-19(20)22(26)27-23/h3-10,16H,11-15H2,1-2H3
InChIKeyKDMWJDUBAYYWJK-UHFFFAOYSA-N
XLogP4.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-(4-propan-2-ylsulfanylphenyl)acetyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 1'-[2-(4-propan-2-ylsulfanylphenyl)acetyl]spiro[2-benzofuran-3,4'-piperidine]-1-one (CID 72719181) is 1'-[2-(4-propan-2-ylsulfanylphenyl)acetyl]spiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 1'-[2-(4-propan-2-ylsulfanylphenyl)acetyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 1'-[2-(4-propan-2-ylsulfanylphenyl)acetyl]spiro[2-benzofuran-3,4'-piperidine]-1-one is CC(C)Sc1ccc(CC(=O)N2CCC3(CC2)OC(=O)c2ccccc23)cc1.
What is the InChIKey of 1'-[2-(4-propan-2-ylsulfanylphenyl)acetyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is KDMWJDUBAYYWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3S/c1-16(2)28-18-9-7-17(8-10-18)15-21(25)24-13-11-23(12-14-24)20-6-4-3-5-19(20)22(26)27-23/h3-10,16H,11-15H2,1-2H3.
What are the key properties of 1'-[2-(4-propan-2-ylsulfanylphenyl)acetyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
1'-[2-(4-propan-2-ylsulfanylphenyl)acetyl]spiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 395.52 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(4-propan-2-ylsulfanylphenyl)acetyl]spiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 72719181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).