2-acetamido-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,3-thiazole-5-carboxamide

C23H19ClN4O3S — CID 86698490

About 2-acetamido-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,3-thiazole-5-carboxamide

2-acetamido-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 86698490) has the molecular formula C23H19ClN4O3S and a molecular weight of 466.95 g/mol. Its IUPAC name is 2-acetamido-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-acetamido-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 86698490
• Molecular Formula: C23H19ClN4O3S
• Molecular Weight: 466.95 g/mol
• Exact Mass: 466.09
• IUPAC Name: 2-acetamido-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(=O)Nc1ncc(C(=O)N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)s1
• InChI: InChI=1S/C23H19ClN4O3S/c1-13(26-21(30)19-12-25-23(32-19)27-14(2)29)18-11-15-7-6-10-17(24)20(15)22(31)28(18)16-8-4-3-5-9-16/h3-13H,1-2H3,(H,26,30)(H,25,27,29)/t13-/m0/s1
• InChIKey: YIKHSOZWDJTYSA-ZDUSSCGKSA-N
• XLogP: 4.55
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.95
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-acetamido-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,3-thiazole-5-carboxamide (CID 86698490) is 2-acetamido-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-acetamido-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-acetamido-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,3-thiazole-5-carboxamide is CC(=O)Nc1ncc(C(=O)N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)s1.

What is the InChIKey of 2-acetamido-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is YIKHSOZWDJTYSA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H19ClN4O3S/c1-13(26-21(30)19-12-25-23(32-19)27-14(2)29)18-11-15-7-6-10-17(24)20(15)22(31)28(18)16-8-4-3-5-9-16/h3-13H,1-2H3,(H,26,30)(H,25,27,29)/t13-/m0/s1.

What are the key properties of 2-acetamido-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,3-thiazole-5-carboxamide?

2-acetamido-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 466.95 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 86698490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).