1-[5-(aminomethyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl]ethanone

C15H20N2OS — CID 90213719

IUPAC1-[5-(aminomethyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)CSc1ccc(CN)cc12
InChIInChI=1S/C15H20N2OS/c1-11(18)17-6-4-15(5-7-17)10-19-14-3-2-12(9-16)8-13(14)15/h2-3,8H,4-7,9-10,16H2,1H3
InChIKeyYTCVAMKTEVVDCW-UHFFFAOYSA-N
MW276.41 g/mol
LogP2.13
Rot. Bonds1

About 1-[5-(aminomethyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl]ethanone

1-[5-(aminomethyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl]ethanone (PubChem CID 90213719) has the molecular formula C15H20N2OS and a molecular weight of 276.41 g/mol. Its IUPAC name is 1-[5-(aminomethyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name1-[5-(aminomethyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl]ethanone
PubChem CID90213719
Molecular FormulaC15H20N2OS
Molecular Weight276.41 g/mol
Exact Mass276.13
IUPAC Name1-[5-(aminomethyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)CSc1ccc(CN)cc12
InChIInChI=1S/C15H20N2OS/c1-11(18)17-6-4-15(5-7-17)10-19-14-3-2-12(9-16)8-13(14)15/h2-3,8H,4-7,9-10,16H2,1H3
InChIKeyYTCVAMKTEVVDCW-UHFFFAOYSA-N
XLogP2.13
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl]ethanone?
The IUPAC name of 1-[5-(aminomethyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl]ethanone (CID 90213719) is 1-[5-(aminomethyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 1-[5-(aminomethyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 1-[5-(aminomethyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl]ethanone is CC(=O)N1CCC2(CC1)CSc1ccc(CN)cc12.
What is the InChIKey of 1-[5-(aminomethyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl]ethanone?
The InChIKey is YTCVAMKTEVVDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-11(18)17-6-4-15(5-7-17)10-19-14-3-2-12(9-16)8-13(14)15/h2-3,8H,4-7,9-10,16H2,1H3.
What are the key properties of 1-[5-(aminomethyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl]ethanone?
1-[5-(aminomethyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl]ethanone has a molecular weight of 276.41 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 90213719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).