N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(3,5-dimethylphenyl)oxamide

C25H27N3O2S — CID 18577893

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(3,5-dimethylphenyl)oxamide
SMILESCc1cc(C)cc(NC(=O)C(=O)NCC(c2cccs2)N2CCc3ccccc3C2)c1
InChIInChI=1S/C25H27N3O2S/c1-17-12-18(2)14-21(13-17)27-25(30)24(29)26-15-22(23-8-5-11-31-23)28-10-9-19-6-3-4-7-20(19)16-28/h3-8,11-14,22H,9-10,15-16H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyMBLVHNNDAUOMCU-UHFFFAOYSA-N
MW433.58 g/mol
LogP4.22
Rot. Bonds5

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(3,5-dimethylphenyl)oxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(3,5-dimethylphenyl)oxamide (PubChem CID 18577893) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(3,5-dimethylphenyl)oxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(3,5-dimethylphenyl)oxamide
PubChem CID18577893
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(3,5-dimethylphenyl)oxamide
SMILESCc1cc(C)cc(NC(=O)C(=O)NCC(c2cccs2)N2CCc3ccccc3C2)c1
InChIInChI=1S/C25H27N3O2S/c1-17-12-18(2)14-21(13-17)27-25(30)24(29)26-15-22(23-8-5-11-31-23)28-10-9-19-6-3-4-7-20(19)16-28/h3-8,11-14,22H,9-10,15-16H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyMBLVHNNDAUOMCU-UHFFFAOYSA-N
XLogP4.22
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(3,5-dimethylphenyl)oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(3,5-dimethylphenyl)oxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(3,5-dimethylphenyl)oxamide (CID 18577893) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(3,5-dimethylphenyl)oxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(3,5-dimethylphenyl)oxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(3,5-dimethylphenyl)oxamide is Cc1cc(C)cc(NC(=O)C(=O)NCC(c2cccs2)N2CCc3ccccc3C2)c1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(3,5-dimethylphenyl)oxamide?
The InChIKey is MBLVHNNDAUOMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-17-12-18(2)14-21(13-17)27-25(30)24(29)26-15-22(23-8-5-11-31-23)28-10-9-19-6-3-4-7-20(19)16-28/h3-8,11-14,22H,9-10,15-16H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(3,5-dimethylphenyl)oxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(3,5-dimethylphenyl)oxamide has a molecular weight of 433.58 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(3,5-dimethylphenyl)oxamide is sourced from PubChem (CID 18577893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).