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

C30H31N3O4S — CID 93334809

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

N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide (PubChem CID 93334809) has the molecular formula C30H31N3O4S and a molecular weight of 529.66 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 93334809
• Molecular Formula: C30H31N3O4S
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.20
• IUPAC Name: N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
• SMILES: CCC(=O)N1CCc2ccc(OCc3nc(C(=O)N(C)Cc4ccco4)cs3)cc2[C@H]1c1ccc(C)cc1
• InChI: InChI=1S/C30H31N3O4S/c1-4-28(34)33-14-13-21-11-12-23(16-25(21)29(33)22-9-7-20(2)8-10-22)37-18-27-31-26(19-38-27)30(35)32(3)17-24-6-5-15-36-24/h5-12,15-16,19,29H,4,13-14,17-18H2,1-3H3/t29-/m1/s1
• InChIKey: WHIFWTALORWVDE-GDLZYMKVSA-N
• XLogP: 5.78
• TPSA: 75.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide (CID 93334809) is N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide is CCC(=O)N1CCc2ccc(OCc3nc(C(=O)N(C)Cc4ccco4)cs3)cc2[C@H]1c1ccc(C)cc1.

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

The InChIKey is WHIFWTALORWVDE-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H31N3O4S/c1-4-28(34)33-14-13-21-11-12-23(16-25(21)29(33)22-9-7-20(2)8-10-22)37-18-27-31-26(19-38-27)30(35)32(3)17-24-6-5-15-36-24/h5-12,15-16,19,29H,4,13-14,17-18H2,1-3H3/t29-/m1/s1.

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

N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 529.66 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 93334809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).