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

C31H30FN3O3S — CID 42867642

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

N-[(4-fluorophenyl)methyl]-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide (PubChem CID 42867642) has the molecular formula C31H30FN3O3S and a molecular weight of 543.66 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 42867642
• Molecular Formula: C31H30FN3O3S
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.20
• IUPAC Name: N-[(4-fluorophenyl)methyl]-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)NCc4ccc(F)cc4)cs3)cc2C1c1cccc(C)c1
• InChI: InChI=1S/C31H30FN3O3S/c1-3-29(36)35-14-13-22-9-12-25(16-26(22)30(35)23-6-4-5-20(2)15-23)38-18-28-34-27(19-39-28)31(37)33-17-21-7-10-24(32)11-8-21/h4-12,15-16,19,30H,3,13-14,17-18H2,1-2H3,(H,33,37)
• InChIKey: BKDGXRYJCCCLQD-UHFFFAOYSA-N
• XLogP: 5.98
• 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	543.66
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide (CID 42867642) is N-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-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)NCc4ccc(F)cc4)cs3)cc2C1c1cccc(C)c1.

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

The InChIKey is BKDGXRYJCCCLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O3S/c1-3-29(36)35-14-13-22-9-12-25(16-26(22)30(35)23-6-4-5-20(2)15-23)38-18-28-34-27(19-39-28)31(37)33-17-21-7-10-24(32)11-8-21/h4-12,15-16,19,30H,3,13-14,17-18H2,1-2H3,(H,33,37).

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

N-[(4-fluorophenyl)methyl]-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 543.66 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42867642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).