2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(thiazinan-2-yl)benzamide

C27H24ClN3OS — CID 144621680

About 2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(thiazinan-2-yl)benzamide

2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(thiazinan-2-yl)benzamide (PubChem CID 144621680) has the molecular formula C27H24ClN3OS and a molecular weight of 474.03 g/mol. Its IUPAC name is 2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(thiazinan-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(thiazinan-2-yl)benzamide
• PubChem CID: 144621680
• Molecular Formula: C27H24ClN3OS
• Molecular Weight: 474.03 g/mol
• Exact Mass: 473.13
• IUPAC Name: 2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(thiazinan-2-yl)benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(N3CCCCS3)cc2Cl)cc1-c1nccc2ccccc12
• InChI: InChI=1S/C27H24ClN3OS/c1-18-8-9-20(16-24(18)26-22-7-3-2-6-19(22)12-13-29-26)30-27(32)23-11-10-21(17-25(23)28)31-14-4-5-15-33-31/h2-3,6-13,16-17H,4-5,14-15H2,1H3,(H,30,32)
• InChIKey: DIBOXDAUDLSLKZ-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.03
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(thiazinan-2-yl)benzamide?

The IUPAC name of 2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(thiazinan-2-yl)benzamide (CID 144621680) is 2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(thiazinan-2-yl)benzamide.

What is the SMILES notation for 2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(thiazinan-2-yl)benzamide?

The canonical SMILES for 2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(thiazinan-2-yl)benzamide is Cc1ccc(NC(=O)c2ccc(N3CCCCS3)cc2Cl)cc1-c1nccc2ccccc12.

What is the InChIKey of 2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(thiazinan-2-yl)benzamide?

The InChIKey is DIBOXDAUDLSLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3OS/c1-18-8-9-20(16-24(18)26-22-7-3-2-6-19(22)12-13-29-26)30-27(32)23-11-10-21(17-25(23)28)31-14-4-5-15-33-31/h2-3,6-13,16-17H,4-5,14-15H2,1H3,(H,30,32).

What are the key properties of 2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(thiazinan-2-yl)benzamide?

2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(thiazinan-2-yl)benzamide has a molecular weight of 474.03 g/mol, XLogP of 7.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(thiazinan-2-yl)benzamide is sourced from PubChem (CID 144621680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).