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

C29H27FN4O3S — CID 98394070

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

2-[[(1S)-2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 98394070) has the molecular formula C29H27FN4O3S and a molecular weight of 530.63 g/mol. Its IUPAC name is 2-[[(1S)-2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(1S)-2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 98394070
• Molecular Formula: C29H27FN4O3S
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.18
• IUPAC Name: 2-[[(1S)-2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
• SMILES: CC(=O)N1CCc2ccc(OCc3nc(C(=O)NCCc4ccccn4)cs3)cc2[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C29H27FN4O3S/c1-19(35)34-15-12-20-7-10-24(16-25(20)28(34)21-5-8-22(30)9-6-21)37-17-27-33-26(18-38-27)29(36)32-14-11-23-4-2-3-13-31-23/h2-10,13,16,18,28H,11-12,14-15,17H2,1H3,(H,32,36)/t28-/m0/s1
• InChIKey: NDCAHLDMJCWVFF-NDEPHWFRSA-N
• XLogP: 4.72
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[(1S)-2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide (CID 98394070) is 2-[[(1S)-2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[[(1S)-2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide is CC(=O)N1CCc2ccc(OCc3nc(C(=O)NCCc4ccccn4)cs3)cc2[C@@H]1c1ccc(F)cc1.

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

The InChIKey is NDCAHLDMJCWVFF-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H27FN4O3S/c1-19(35)34-15-12-20-7-10-24(16-25(20)28(34)21-5-8-22(30)9-6-21)37-17-27-33-26(18-38-27)29(36)32-14-11-23-4-2-3-13-31-23/h2-10,13,16,18,28H,11-12,14-15,17H2,1H3,(H,32,36)/t28-/m0/s1.

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

2-[[(1S)-2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 530.63 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 98394070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).