N-[4-fluoro-7-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanamide

C25H22F2N6O3S — CID 171560039

About N-[4-fluoro-7-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanamide

N-[4-fluoro-7-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanamide (PubChem CID 171560039) has the molecular formula C25H22F2N6O3S and a molecular weight of 524.55 g/mol. Its IUPAC name is N-[4-fluoro-7-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanamide.

Molecular Properties

• Compound Name: N-[4-fluoro-7-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanamide
• PubChem CID: 171560039
• Molecular Formula: C25H22F2N6O3S
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.14
• IUPAC Name: N-[4-fluoro-7-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanamide
• SMILES: Cc1nc(-c2ccc3ccnc(NCCC(=O)Nc4nc5c(F)ccc(OCCCF)c5s4)c3c2)no1
• InChI: InChI=1S/C25H22F2N6O3S/c1-14-30-23(33-36-14)16-4-3-15-7-10-28-24(17(15)13-16)29-11-8-20(34)31-25-32-21-18(27)5-6-19(22(21)37-25)35-12-2-9-26/h3-7,10,13H,2,8-9,11-12H2,1H3,(H,28,29)(H,31,32,34)
• InChIKey: YPFFPJKZQFFQGK-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 115.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-7-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanamide?

The IUPAC name of N-[4-fluoro-7-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanamide (CID 171560039) is N-[4-fluoro-7-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanamide.

What is the SMILES notation for N-[4-fluoro-7-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanamide?

The canonical SMILES for N-[4-fluoro-7-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanamide is Cc1nc(-c2ccc3ccnc(NCCC(=O)Nc4nc5c(F)ccc(OCCCF)c5s4)c3c2)no1.

What is the InChIKey of N-[4-fluoro-7-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanamide?

The InChIKey is YPFFPJKZQFFQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O3S/c1-14-30-23(33-36-14)16-4-3-15-7-10-28-24(17(15)13-16)29-11-8-20(34)31-25-32-21-18(27)5-6-19(22(21)37-25)35-12-2-9-26/h3-7,10,13H,2,8-9,11-12H2,1H3,(H,28,29)(H,31,32,34).

What are the key properties of N-[4-fluoro-7-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanamide?

N-[4-fluoro-7-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanamide has a molecular weight of 524.55 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-7-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanamide is sourced from PubChem (CID 171560039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).