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

C24H24ClN3O2S — CID 30718026

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

N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide (PubChem CID 30718026) has the molecular formula C24H24ClN3O2S and a molecular weight of 454.00 g/mol. Its IUPAC name is N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide.

Molecular Properties

• Compound Name: N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
• PubChem CID: 30718026
• Molecular Formula: C24H24ClN3O2S
• Molecular Weight: 454.00 g/mol
• Exact Mass: 453.13
• IUPAC Name: N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
• SMILES: Cc1ccc(NC(=O)C(=O)NC[C@H](c2cccs2)N2CCc3ccccc3C2)cc1Cl
• InChI: InChI=1S/C24H24ClN3O2S/c1-16-8-9-19(13-20(16)25)27-24(30)23(29)26-14-21(22-7-4-12-31-22)28-11-10-17-5-2-3-6-18(17)15-28/h2-9,12-13,21H,10-11,14-15H2,1H3,(H,26,29)(H,27,30)/t21-/m1/s1
• InChIKey: KZMBTFWAJYRVJE-OAQYLSRUSA-N
• XLogP: 4.56
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.00
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide?

The IUPAC name of N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide (CID 30718026) is N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide.

What is the SMILES notation for N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide?

The canonical SMILES for N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide is Cc1ccc(NC(=O)C(=O)NC[C@H](c2cccs2)N2CCc3ccccc3C2)cc1Cl.

What is the InChIKey of N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide?

The InChIKey is KZMBTFWAJYRVJE-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H24ClN3O2S/c1-16-8-9-19(13-20(16)25)27-24(30)23(29)26-14-21(22-7-4-12-31-22)28-11-10-17-5-2-3-6-18(17)15-28/h2-9,12-13,21H,10-11,14-15H2,1H3,(H,26,29)(H,27,30)/t21-/m1/s1.

What are the key properties of N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide?

N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide has a molecular weight of 454.00 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide is sourced from PubChem (CID 30718026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).