N-[1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide

C18H17F3N4O3S — CID 154946839

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

N-[1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide (PubChem CID 154946839) has the molecular formula C18H17F3N4O3S and a molecular weight of 426.42 g/mol. Its IUPAC name is N-[1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide
• PubChem CID: 154946839
• Molecular Formula: C18H17F3N4O3S
• Molecular Weight: 426.42 g/mol
• Exact Mass: 426.10
• IUPAC Name: N-[1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide
• SMILES: CC(=O)NC(C)COc1cnc(Oc2ccc3nc(C(C)(F)F)sc3c2F)cn1
• InChI: InChI=1S/C18H17F3N4O3S/c1-9(24-10(2)26)8-27-13-6-23-14(7-22-13)28-12-5-4-11-16(15(12)19)29-17(25-11)18(3,20)21/h4-7,9H,8H2,1-3H3,(H,24,26)
• InChIKey: FBMZRASZRKNZHT-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 86.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.42
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide (CID 154946839) is N-[1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide.

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

The canonical SMILES for N-[1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide is CC(=O)NC(C)COc1cnc(Oc2ccc3nc(C(C)(F)F)sc3c2F)cn1.

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

The InChIKey is FBMZRASZRKNZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3S/c1-9(24-10(2)26)8-27-13-6-23-14(7-22-13)28-12-5-4-11-16(15(12)19)29-17(25-11)18(3,20)21/h4-7,9H,8H2,1-3H3,(H,24,26).

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

N-[1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide has a molecular weight of 426.42 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 154946839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).