N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(3-methylsulfanylphenyl)oxamide

C26H27N3O2S — CID 16891233

IUPACN-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(3-methylsulfanylphenyl)oxamide
SMILESCSc1cccc(NC(=O)C(=O)NCCc2ccc(N3CCc4ccccc4C3)cc2)c1
InChIInChI=1S/C26H27N3O2S/c1-32-24-8-4-7-22(17-24)28-26(31)25(30)27-15-13-19-9-11-23(12-10-19)29-16-14-20-5-2-3-6-21(20)18-29/h2-12,17H,13-16,18H2,1H3,(H,27,30)(H,28,31)
InChIKeyITBNXKCHKIRTKQ-UHFFFAOYSA-N
MW445.59 g/mol
LogP4.27
Rot. Bonds6

About N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(3-methylsulfanylphenyl)oxamide

N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(3-methylsulfanylphenyl)oxamide (PubChem CID 16891233) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(3-methylsulfanylphenyl)oxamide.

Molecular Properties

Compound NameN-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(3-methylsulfanylphenyl)oxamide
PubChem CID16891233
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC NameN-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(3-methylsulfanylphenyl)oxamide
SMILESCSc1cccc(NC(=O)C(=O)NCCc2ccc(N3CCc4ccccc4C3)cc2)c1
InChIInChI=1S/C26H27N3O2S/c1-32-24-8-4-7-22(17-24)28-26(31)25(30)27-15-13-19-9-11-23(12-10-19)29-16-14-20-5-2-3-6-21(20)18-29/h2-12,17H,13-16,18H2,1H3,(H,27,30)(H,28,31)
InChIKeyITBNXKCHKIRTKQ-UHFFFAOYSA-N
XLogP4.27
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-methylphenyl)oxamide
CID 16891219
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-fluorophenyl)oxamide
CID 16891248
N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(3-methylphenyl)oxamide
CID 16891733
N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-(2-phenylethyl)oxamide
CID 16891263
N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide
CID 16891220
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(2-methoxyethyl)oxamide
CID 16891227
N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-ethylphenyl)oxamide
CID 16891766
N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-methylphenyl)oxamide
CID 16891728
N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]oxamide
CID 16891754
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-[(2-methoxyphenyl)methyl]oxamide
CID 16891265
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylsulfanylphenyl)benzamide
CID 1322771
N-(2-hydroxyethyl)-N'-(3-methylsulfanylphenyl)oxamide
CID 44997522

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(3-methylsulfanylphenyl)oxamide?
The IUPAC name of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(3-methylsulfanylphenyl)oxamide (CID 16891233) is N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(3-methylsulfanylphenyl)oxamide.
What is the SMILES notation for N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(3-methylsulfanylphenyl)oxamide?
The canonical SMILES for N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(3-methylsulfanylphenyl)oxamide is CSc1cccc(NC(=O)C(=O)NCCc2ccc(N3CCc4ccccc4C3)cc2)c1.
What is the InChIKey of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(3-methylsulfanylphenyl)oxamide?
The InChIKey is ITBNXKCHKIRTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-32-24-8-4-7-22(17-24)28-26(31)25(30)27-15-13-19-9-11-23(12-10-19)29-16-14-20-5-2-3-6-21(20)18-29/h2-12,17H,13-16,18H2,1H3,(H,27,30)(H,28,31).
What are the key properties of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(3-methylsulfanylphenyl)oxamide?
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(3-methylsulfanylphenyl)oxamide has a molecular weight of 445.59 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(3-methylsulfanylphenyl)oxamide is sourced from PubChem (CID 16891233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).