2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide

C30H34FN3O3S — CID 98239801

About 2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide

2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide (PubChem CID 98239801) has the molecular formula C30H34FN3O3S and a molecular weight of 535.69 g/mol. Its IUPAC name is 2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 98239801
• Molecular Formula: C30H34FN3O3S
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.23
• IUPAC Name: 2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
• SMILES: CC(C)CNC(=O)c1csc(COc2ccc3c(c2)[C@H](c2ccc(F)cc2)N(C(=O)C2CCCC2)CC3)n1
• InChI: InChI=1S/C30H34FN3O3S/c1-19(2)16-32-29(35)26-18-38-27(33-26)17-37-24-12-9-20-13-14-34(30(36)22-5-3-4-6-22)28(25(20)15-24)21-7-10-23(31)11-8-21/h7-12,15,18-19,22,28H,3-6,13-14,16-17H2,1-2H3,(H,32,35)/t28-/m0/s1
• InChIKey: REKCBSNCZIRHQU-NDEPHWFRSA-N
• XLogP: 5.91
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide (CID 98239801) is 2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide is CC(C)CNC(=O)c1csc(COc2ccc3c(c2)[C@H](c2ccc(F)cc2)N(C(=O)C2CCCC2)CC3)n1.

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

The InChIKey is REKCBSNCZIRHQU-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H34FN3O3S/c1-19(2)16-32-29(35)26-18-38-27(33-26)17-37-24-12-9-20-13-14-34(30(36)22-5-3-4-6-22)28(25(20)15-24)21-7-10-23(31)11-8-21/h7-12,15,18-19,22,28H,3-6,13-14,16-17H2,1-2H3,(H,32,35)/t28-/m0/s1.

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

2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 535.69 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 98239801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).