N-(2-methoxyethyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide

C27H31N3O4S — CID 42867638

About N-(2-methoxyethyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide

N-(2-methoxyethyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide (PubChem CID 42867638) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 42867638
• Molecular Formula: C27H31N3O4S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.20
• IUPAC Name: N-(2-methoxyethyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
• SMILES: CCC(=O)N1CCc2ccc(OCc3nc(C(=O)NCCOC)cs3)cc2C1c1cccc(C)c1
• InChI: InChI=1S/C27H31N3O4S/c1-4-25(31)30-12-10-19-8-9-21(15-22(19)26(30)20-7-5-6-18(2)14-20)34-16-24-29-23(17-35-24)27(32)28-11-13-33-3/h5-9,14-15,17,26H,4,10-13,16H2,1-3H3,(H,28,32)
• InChIKey: LMDBICGHSDAPFZ-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-(2-methoxyethyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide (CID 42867638) is N-(2-methoxyethyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-(2-methoxyethyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-(2-methoxyethyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide is CCC(=O)N1CCc2ccc(OCc3nc(C(=O)NCCOC)cs3)cc2C1c1cccc(C)c1.

What is the InChIKey of N-(2-methoxyethyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide?

The InChIKey is LMDBICGHSDAPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-4-25(31)30-12-10-19-8-9-21(15-22(19)26(30)20-7-5-6-18(2)14-20)34-16-24-29-23(17-35-24)27(32)28-11-13-33-3/h5-9,14-15,17,26H,4,10-13,16H2,1-3H3,(H,28,32).

What are the key properties of N-(2-methoxyethyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide?

N-(2-methoxyethyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 493.63 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42867638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).