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

C32H31N3O3S — CID 46067210

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

N-benzyl-2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide (PubChem CID 46067210) has the molecular formula C32H31N3O3S and a molecular weight of 537.69 g/mol. Its IUPAC name is N-benzyl-2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 46067210
• Molecular Formula: C32H31N3O3S
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.21
• IUPAC Name: N-benzyl-2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1cccc(C2c3cc(OCc4nc(C(=O)NCc5ccccc5)cs4)ccc3CCN2C(=O)C2CC2)c1
• InChI: InChI=1S/C32H31N3O3S/c1-21-6-5-9-25(16-21)30-27-17-26(13-12-23(27)14-15-35(30)32(37)24-10-11-24)38-19-29-34-28(20-39-29)31(36)33-18-22-7-3-2-4-8-22/h2-9,12-13,16-17,20,24,30H,10-11,14-15,18-19H2,1H3,(H,33,36)
• InChIKey: VWLFWYXKFZOVIT-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide (CID 46067210) is N-benzyl-2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for N-benzyl-2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide is Cc1cccc(C2c3cc(OCc4nc(C(=O)NCc5ccccc5)cs4)ccc3CCN2C(=O)C2CC2)c1.

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

The InChIKey is VWLFWYXKFZOVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O3S/c1-21-6-5-9-25(16-21)30-27-17-26(13-12-23(27)14-15-35(30)32(37)24-10-11-24)38-19-29-34-28(20-39-29)31(36)33-18-22-7-3-2-4-8-22/h2-9,12-13,16-17,20,24,30H,10-11,14-15,18-19H2,1H3,(H,33,36).

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

N-benzyl-2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 537.69 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46067210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).