[2-[(6-fluoro-1,3-benzodioxol-5-yl)amino]-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C21H18FN3O3S — CID 56944578

About [2-[(6-fluoro-1,3-benzodioxol-5-yl)amino]-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

[2-[(6-fluoro-1,3-benzodioxol-5-yl)amino]-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 56944578) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is [2-[(6-fluoro-1,3-benzodioxol-5-yl)amino]-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

• Compound Name: [2-[(6-fluoro-1,3-benzodioxol-5-yl)amino]-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
• PubChem CID: 56944578
• Molecular Formula: C21H18FN3O3S
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.11
• IUPAC Name: [2-[(6-fluoro-1,3-benzodioxol-5-yl)amino]-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
• SMILES: CC1c2ccccc2CCN1C(=O)c1csc(Nc2cc3c(cc2F)OCO3)n1
• InChI: InChI=1S/C21H18FN3O3S/c1-12-14-5-3-2-4-13(14)6-7-25(12)20(26)17-10-29-21(24-17)23-16-9-19-18(8-15(16)22)27-11-28-19/h2-5,8-10,12H,6-7,11H2,1H3,(H,23,24)
• InChIKey: BYGIKVDJSYEXDU-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(6-fluoro-1,3-benzodioxol-5-yl)amino]-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The IUPAC name of [2-[(6-fluoro-1,3-benzodioxol-5-yl)amino]-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 56944578) is [2-[(6-fluoro-1,3-benzodioxol-5-yl)amino]-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

What is the SMILES notation for [2-[(6-fluoro-1,3-benzodioxol-5-yl)amino]-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The canonical SMILES for [2-[(6-fluoro-1,3-benzodioxol-5-yl)amino]-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is CC1c2ccccc2CCN1C(=O)c1csc(Nc2cc3c(cc2F)OCO3)n1.

What is the InChIKey of [2-[(6-fluoro-1,3-benzodioxol-5-yl)amino]-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The InChIKey is BYGIKVDJSYEXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-12-14-5-3-2-4-13(14)6-7-25(12)20(26)17-10-29-21(24-17)23-16-9-19-18(8-15(16)22)27-11-28-19/h2-5,8-10,12H,6-7,11H2,1H3,(H,23,24).

What are the key properties of [2-[(6-fluoro-1,3-benzodioxol-5-yl)amino]-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

[2-[(6-fluoro-1,3-benzodioxol-5-yl)amino]-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 411.46 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-fluoro-1,3-benzodioxol-5-yl)amino]-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 56944578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).