2-amino-2-methyl-N-[(2R)-1-oxo-4-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]propanamide;hydrochloride

C26H34ClN3O2S — CID 45264123

IUPAC2-amino-2-methyl-N-[(2R)-1-oxo-4-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]propanamide;hydrochloride
SMILESCC(C)(N)C(=O)N[C@H](CCc1ccccc1)C(=O)N1CCC2(CC1)CSc1ccccc12.Cl
InChIInChI=1S/C26H33N3O2S.ClH/c1-25(2,27)24(31)28-21(13-12-19-8-4-3-5-9-19)23(30)29-16-14-26(15-17-29)18-32-22-11-7-6-10-20(22)26;/h3-11,21H,12-18,27H2,1-2H3,(H,28,31);1H/t21-;/m1./s1
InChIKeyULCLACOPHXXBES-ZMBIFBSDSA-N
MW488.10 g/mol
LogP3.93
Rot. Bonds6

About 2-amino-2-methyl-N-[(2R)-1-oxo-4-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]propanamide;hydrochloride

2-amino-2-methyl-N-[(2R)-1-oxo-4-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]propanamide;hydrochloride (PubChem CID 45264123) has the molecular formula C26H34ClN3O2S and a molecular weight of 488.10 g/mol. Its IUPAC name is 2-amino-2-methyl-N-[(2R)-1-oxo-4-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-2-methyl-N-[(2R)-1-oxo-4-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]propanamide;hydrochloride
PubChem CID45264123
Molecular FormulaC26H34ClN3O2S
Molecular Weight488.10 g/mol
Exact Mass487.21
IUPAC Name2-amino-2-methyl-N-[(2R)-1-oxo-4-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]propanamide;hydrochloride
SMILESCC(C)(N)C(=O)N[C@H](CCc1ccccc1)C(=O)N1CCC2(CC1)CSc1ccccc12.Cl
InChIInChI=1S/C26H33N3O2S.ClH/c1-25(2,27)24(31)28-21(13-12-19-8-4-3-5-9-19)23(30)29-16-14-26(15-17-29)18-32-22-11-7-6-10-20(22)26;/h3-11,21H,12-18,27H2,1-2H3,(H,28,31);1H/t21-;/m1./s1
InChIKeyULCLACOPHXXBES-ZMBIFBSDSA-N
XLogP3.93
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.10
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-N-[(2R)-1-oxo-4-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]propanamide;hydrochloride?
The IUPAC name of 2-amino-2-methyl-N-[(2R)-1-oxo-4-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]propanamide;hydrochloride (CID 45264123) is 2-amino-2-methyl-N-[(2R)-1-oxo-4-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]propanamide;hydrochloride.
What is the SMILES notation for 2-amino-2-methyl-N-[(2R)-1-oxo-4-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]propanamide;hydrochloride?
The canonical SMILES for 2-amino-2-methyl-N-[(2R)-1-oxo-4-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]propanamide;hydrochloride is CC(C)(N)C(=O)N[C@H](CCc1ccccc1)C(=O)N1CCC2(CC1)CSc1ccccc12.Cl.
What is the InChIKey of 2-amino-2-methyl-N-[(2R)-1-oxo-4-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]propanamide;hydrochloride?
The InChIKey is ULCLACOPHXXBES-ZMBIFBSDSA-N. The full InChI is InChI=1S/C26H33N3O2S.ClH/c1-25(2,27)24(31)28-21(13-12-19-8-4-3-5-9-19)23(30)29-16-14-26(15-17-29)18-32-22-11-7-6-10-20(22)26;/h3-11,21H,12-18,27H2,1-2H3,(H,28,31);1H/t21-;/m1./s1.
What are the key properties of 2-amino-2-methyl-N-[(2R)-1-oxo-4-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]propanamide;hydrochloride?
2-amino-2-methyl-N-[(2R)-1-oxo-4-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]propanamide;hydrochloride has a molecular weight of 488.10 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-N-[(2R)-1-oxo-4-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]propanamide;hydrochloride is sourced from PubChem (CID 45264123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).