N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(4-methoxyphenyl)oxamide

C24H25N3O3S — CID 30717845

IUPACN-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(4-methoxyphenyl)oxamide
SMILESCOc1ccc(NC(=O)C(=O)NC[C@H](c2cccs2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H25N3O3S/c1-30-20-10-8-19(9-11-20)26-24(29)23(28)25-15-21(22-7-4-14-31-22)27-13-12-17-5-2-3-6-18(17)16-27/h2-11,14,21H,12-13,15-16H2,1H3,(H,25,28)(H,26,29)/t21-/m1/s1
InChIKeyGLLDXQONVKNETO-OAQYLSRUSA-N
MW435.55 g/mol
LogP3.61
Rot. Bonds6

About N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(4-methoxyphenyl)oxamide

N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(4-methoxyphenyl)oxamide (PubChem CID 30717845) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(4-methoxyphenyl)oxamide.

Molecular Properties

Compound NameN-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(4-methoxyphenyl)oxamide
PubChem CID30717845
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC NameN-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(4-methoxyphenyl)oxamide
SMILESCOc1ccc(NC(=O)C(=O)NC[C@H](c2cccs2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H25N3O3S/c1-30-20-10-8-19(9-11-20)26-24(29)23(28)25-15-21(22-7-4-14-31-22)27-13-12-17-5-2-3-6-18(17)16-27/h2-11,14,21H,12-13,15-16H2,1H3,(H,25,28)(H,26,29)/t21-/m1/s1
InChIKeyGLLDXQONVKNETO-OAQYLSRUSA-N
XLogP3.61
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 7179487
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2-(4-methoxyphenyl)acetamide
CID 7525949
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(4-methoxyphenyl)oxamide
CID 7525825
N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 30718026
N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-ethyloxamide
CID 7526221
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-propan-2-yloxamide
CID 7526223
N'-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 18577910
N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 30717974
N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-prop-2-enyloxamide
CID 7526159
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-phenylurea
CID 7525915
1-(4-chlorophenyl)-3-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]urea
CID 7525919
N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N'-(3-methoxyphenyl)oxamide
CID 18577792

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(4-methoxyphenyl)oxamide?
The IUPAC name of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(4-methoxyphenyl)oxamide (CID 30717845) is N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(4-methoxyphenyl)oxamide.
What is the SMILES notation for N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(4-methoxyphenyl)oxamide?
The canonical SMILES for N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(4-methoxyphenyl)oxamide is COc1ccc(NC(=O)C(=O)NC[C@H](c2cccs2)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(4-methoxyphenyl)oxamide?
The InChIKey is GLLDXQONVKNETO-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-30-20-10-8-19(9-11-20)26-24(29)23(28)25-15-21(22-7-4-14-31-22)27-13-12-17-5-2-3-6-18(17)16-27/h2-11,14,21H,12-13,15-16H2,1H3,(H,25,28)(H,26,29)/t21-/m1/s1.
What are the key properties of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(4-methoxyphenyl)oxamide?
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(4-methoxyphenyl)oxamide has a molecular weight of 435.55 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(4-methoxyphenyl)oxamide is sourced from PubChem (CID 30717845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).