2-iodo-N-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-yl]benzamide;hydrochloride

C21H21ClIN3O2S — CID 121067415

About 2-iodo-N-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-yl]benzamide;hydrochloride

2-iodo-N-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-yl]benzamide;hydrochloride (PubChem CID 121067415) has the molecular formula C21H21ClIN3O2S and a molecular weight of 541.84 g/mol. Its IUPAC name is 2-iodo-N-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-yl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 2-iodo-N-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-yl]benzamide;hydrochloride
• PubChem CID: 121067415
• Molecular Formula: C21H21ClIN3O2S
• Molecular Weight: 541.84 g/mol
• Exact Mass: 541.01
• IUPAC Name: 2-iodo-N-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-yl]benzamide;hydrochloride
• SMILES: COc1ccc2c(c1)CCN(Cc1csc(NC(=O)c3ccccc3I)n1)C2.Cl
• InChI: InChI=1S/C21H20IN3O2S.ClH/c1-27-17-7-6-15-11-25(9-8-14(15)10-17)12-16-13-28-21(23-16)24-20(26)18-4-2-3-5-19(18)22;/h2-7,10,13H,8-9,11-12H2,1H3,(H,23,24,26);1H
• InChIKey: WTENLNJFXDOEMN-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.84
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-yl]benzamide;hydrochloride?

The IUPAC name of 2-iodo-N-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-yl]benzamide;hydrochloride (CID 121067415) is 2-iodo-N-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-yl]benzamide;hydrochloride.

What is the SMILES notation for 2-iodo-N-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-yl]benzamide;hydrochloride?

The canonical SMILES for 2-iodo-N-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-yl]benzamide;hydrochloride is COc1ccc2c(c1)CCN(Cc1csc(NC(=O)c3ccccc3I)n1)C2.Cl.

What is the InChIKey of 2-iodo-N-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-yl]benzamide;hydrochloride?

The InChIKey is WTENLNJFXDOEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20IN3O2S.ClH/c1-27-17-7-6-15-11-25(9-8-14(15)10-17)12-16-13-28-21(23-16)24-20(26)18-4-2-3-5-19(18)22;/h2-7,10,13H,8-9,11-12H2,1H3,(H,23,24,26);1H.

What are the key properties of 2-iodo-N-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-yl]benzamide;hydrochloride?

2-iodo-N-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-yl]benzamide;hydrochloride has a molecular weight of 541.84 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-iodo-N-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 121067415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).