N-[(3S)-3-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide

C19H21FN4O4S — CID 163813874

About N-[(3S)-3-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide

N-[(3S)-3-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide (PubChem CID 163813874) has the molecular formula C19H21FN4O4S and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[(3S)-3-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3S)-3-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide
• PubChem CID: 163813874
• Molecular Formula: C19H21FN4O4S
• Molecular Weight: 420.47 g/mol
• Exact Mass: 420.13
• IUPAC Name: N-[(3S)-3-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide
• SMILES: CCOc1nc2ccc(Oc3cnc(O[C@@H](C)C(C)NC(C)=O)cn3)c(F)c2s1
• InChI: InChI=1S/C19H21FN4O4S/c1-5-26-19-24-13-6-7-14(17(20)18(13)29-19)28-16-9-21-15(8-22-16)27-11(3)10(2)23-12(4)25/h6-11H,5H2,1-4H3,(H,23,25)/t10?,11-/m0/s1
• InChIKey: NPQLXFYNMFVSFZ-DTIOYNMSSA-N
• XLogP: 3.71
• TPSA: 95.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.47
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide?

The IUPAC name of N-[(3S)-3-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide (CID 163813874) is N-[(3S)-3-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide.

What is the SMILES notation for N-[(3S)-3-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide?

The canonical SMILES for N-[(3S)-3-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide is CCOc1nc2ccc(Oc3cnc(O[C@@H](C)C(C)NC(C)=O)cn3)c(F)c2s1.

What is the InChIKey of N-[(3S)-3-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide?

The InChIKey is NPQLXFYNMFVSFZ-DTIOYNMSSA-N. The full InChI is InChI=1S/C19H21FN4O4S/c1-5-26-19-24-13-6-7-14(17(20)18(13)29-19)28-16-9-21-15(8-22-16)27-11(3)10(2)23-12(4)25/h6-11H,5H2,1-4H3,(H,23,25)/t10?,11-/m0/s1.

What are the key properties of N-[(3S)-3-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide?

N-[(3S)-3-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide has a molecular weight of 420.47 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide is sourced from PubChem (CID 163813874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).