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

C31H31N3O4S — CID 98424250

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

2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 98424250) has the molecular formula C31H31N3O4S and a molecular weight of 541.67 g/mol. Its IUPAC name is 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide
• PubChem CID: 98424250
• Molecular Formula: C31H31N3O4S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.20
• IUPAC Name: 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide
• SMILES: Cc1cccc([C@H]2c3cc(OCc4nc(C(=O)N(C)Cc5ccco5)cs4)ccc3CCN2C(=O)C2CC2)c1
• InChI: InChI=1S/C31H31N3O4S/c1-20-5-3-6-23(15-20)29-26-16-24(11-10-21(26)12-13-34(29)30(35)22-8-9-22)38-18-28-32-27(19-39-28)31(36)33(2)17-25-7-4-14-37-25/h3-7,10-11,14-16,19,22,29H,8-9,12-13,17-18H2,1-2H3/t29-/m0/s1
• InChIKey: KKUOWKRDIMKEIF-LJAQVGFWSA-N
• XLogP: 5.78
• TPSA: 75.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide (CID 98424250) is 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide is Cc1cccc([C@H]2c3cc(OCc4nc(C(=O)N(C)Cc5ccco5)cs4)ccc3CCN2C(=O)C2CC2)c1.

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

The InChIKey is KKUOWKRDIMKEIF-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H31N3O4S/c1-20-5-3-6-23(15-20)29-26-16-24(11-10-21(26)12-13-34(29)30(35)22-8-9-22)38-18-28-32-27(19-39-28)31(36)33(2)17-25-7-4-14-37-25/h3-7,10-11,14-16,19,22,29H,8-9,12-13,17-18H2,1-2H3/t29-/m0/s1.

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

2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 541.67 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 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 98424250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).