2-amino-2-methyl-N-[(2R)-1-oxo-5-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylpentan-2-yl]propanamide;hydrochloride

C27H36ClN3O2S — CID 45264076

IUPAC2-amino-2-methyl-N-[(2R)-1-oxo-5-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylpentan-2-yl]propanamide;hydrochloride
SMILESCC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)CSc1ccccc12.Cl
InChIInChI=1S/C27H35N3O2S.ClH/c1-26(2,28)25(32)29-22(13-8-11-20-9-4-3-5-10-20)24(31)30-17-15-27(16-18-30)19-33-23-14-7-6-12-21(23)27;/h3-7,9-10,12,14,22H,8,11,13,15-19,28H2,1-2H3,(H,29,32);1H/t22-;/m1./s1
InChIKeyDZMNMOPNRUTEKZ-VZYDHVRKSA-N
MW502.12 g/mol
LogP4.32
Rot. Bonds7

About 2-amino-2-methyl-N-[(2R)-1-oxo-5-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylpentan-2-yl]propanamide;hydrochloride

2-amino-2-methyl-N-[(2R)-1-oxo-5-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylpentan-2-yl]propanamide;hydrochloride (PubChem CID 45264076) has the molecular formula C27H36ClN3O2S and a molecular weight of 502.12 g/mol. Its IUPAC name is 2-amino-2-methyl-N-[(2R)-1-oxo-5-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylpentan-2-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-2-methyl-N-[(2R)-1-oxo-5-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylpentan-2-yl]propanamide;hydrochloride
PubChem CID45264076
Molecular FormulaC27H36ClN3O2S
Molecular Weight502.12 g/mol
Exact Mass501.22
IUPAC Name2-amino-2-methyl-N-[(2R)-1-oxo-5-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylpentan-2-yl]propanamide;hydrochloride
SMILESCC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)CSc1ccccc12.Cl
InChIInChI=1S/C27H35N3O2S.ClH/c1-26(2,28)25(32)29-22(13-8-11-20-9-4-3-5-10-20)24(31)30-17-15-27(16-18-30)19-33-23-14-7-6-12-21(23)27;/h3-7,9-10,12,14,22H,8,11,13,15-19,28H2,1-2H3,(H,29,32);1H/t22-;/m1./s1
InChIKeyDZMNMOPNRUTEKZ-VZYDHVRKSA-N
XLogP4.32
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.12
LogP ≤ 54.32
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-5-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylpentan-2-yl]propanamide;hydrochloride?
The IUPAC name of 2-amino-2-methyl-N-[(2R)-1-oxo-5-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylpentan-2-yl]propanamide;hydrochloride (CID 45264076) is 2-amino-2-methyl-N-[(2R)-1-oxo-5-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylpentan-2-yl]propanamide;hydrochloride.
What is the SMILES notation for 2-amino-2-methyl-N-[(2R)-1-oxo-5-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylpentan-2-yl]propanamide;hydrochloride?
The canonical SMILES for 2-amino-2-methyl-N-[(2R)-1-oxo-5-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylpentan-2-yl]propanamide;hydrochloride is CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)CSc1ccccc12.Cl.
What is the InChIKey of 2-amino-2-methyl-N-[(2R)-1-oxo-5-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylpentan-2-yl]propanamide;hydrochloride?
The InChIKey is DZMNMOPNRUTEKZ-VZYDHVRKSA-N. The full InChI is InChI=1S/C27H35N3O2S.ClH/c1-26(2,28)25(32)29-22(13-8-11-20-9-4-3-5-10-20)24(31)30-17-15-27(16-18-30)19-33-23-14-7-6-12-21(23)27;/h3-7,9-10,12,14,22H,8,11,13,15-19,28H2,1-2H3,(H,29,32);1H/t22-;/m1./s1.
What are the key properties of 2-amino-2-methyl-N-[(2R)-1-oxo-5-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylpentan-2-yl]propanamide;hydrochloride?
2-amino-2-methyl-N-[(2R)-1-oxo-5-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylpentan-2-yl]propanamide;hydrochloride has a molecular weight of 502.12 g/mol, XLogP of 4.32, 7 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-5-phenyl-1-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylpentan-2-yl]propanamide;hydrochloride is sourced from PubChem (CID 45264076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).