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

C32H31N3O3S — CID 98239662

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

N-benzyl-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide (PubChem CID 98239662) has the molecular formula C32H31N3O3S and a molecular weight of 537.69 g/mol. Its IUPAC name is N-benzyl-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 98239662
• Molecular Formula: C32H31N3O3S
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.21
• IUPAC Name: N-benzyl-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1ccc([C@@H]2c3cc(OCc4nc(C(=O)NCc5ccccc5)cs4)ccc3CCN2C(=O)C2CC2)cc1
• InChI: InChI=1S/C32H31N3O3S/c1-21-7-9-24(10-8-21)30-27-17-26(14-13-23(27)15-16-35(30)32(37)25-11-12-25)38-19-29-34-28(20-39-29)31(36)33-18-22-5-3-2-4-6-22/h2-10,13-14,17,20,25,30H,11-12,15-16,18-19H2,1H3,(H,33,36)/t30-/m1/s1
• InChIKey: SWCGLXMGBKUJHN-SSEXGKCCSA-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-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-benzyl-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide (CID 98239662) is N-benzyl-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for N-benzyl-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide is Cc1ccc([C@@H]2c3cc(OCc4nc(C(=O)NCc5ccccc5)cs4)ccc3CCN2C(=O)C2CC2)cc1.

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

The InChIKey is SWCGLXMGBKUJHN-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H31N3O3S/c1-21-7-9-24(10-8-21)30-27-17-26(14-13-23(27)15-16-35(30)32(37)25-11-12-25)38-19-29-34-28(20-39-29)31(36)33-18-22-5-3-2-4-6-22/h2-10,13-14,17,20,25,30H,11-12,15-16,18-19H2,1H3,(H,33,36)/t30-/m1/s1.

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

N-benzyl-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-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-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 98239662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).