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

C19H18F2N4O3S — CID 122497640

IUPACN-[(2S)-1-[5-[[7-fluoro-2-(1-fluorocyclopropyl)-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COc1cnc(Oc2ccc3nc(C4(F)CC4)sc3c2F)cn1
InChIInChI=1S/C19H18F2N4O3S/c1-10(24-11(2)26)9-27-14-7-23-15(8-22-14)28-13-4-3-12-17(16(13)20)29-18(25-12)19(21)5-6-19/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,24,26)/t10-/m0/s1
InChIKeyHFODKWGJILETAO-JTQLQIEISA-N
MW420.44 g/mol
LogP3.88
Rot. Bonds7

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

N-[(2S)-1-[5-[[7-fluoro-2-(1-fluorocyclopropyl)-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide (PubChem CID 122497640) has the molecular formula C19H18F2N4O3S and a molecular weight of 420.44 g/mol. Its IUPAC name is N-[(2S)-1-[5-[[7-fluoro-2-(1-fluorocyclopropyl)-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[5-[[7-fluoro-2-(1-fluorocyclopropyl)-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide
PubChem CID122497640
Molecular FormulaC19H18F2N4O3S
Molecular Weight420.44 g/mol
Exact Mass420.11
IUPAC NameN-[(2S)-1-[5-[[7-fluoro-2-(1-fluorocyclopropyl)-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COc1cnc(Oc2ccc3nc(C4(F)CC4)sc3c2F)cn1
InChIInChI=1S/C19H18F2N4O3S/c1-10(24-11(2)26)9-27-14-7-23-15(8-22-14)28-13-4-3-12-17(16(13)20)29-18(25-12)19(21)5-6-19/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,24,26)/t10-/m0/s1
InChIKeyHFODKWGJILETAO-JTQLQIEISA-N
XLogP3.88
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[5-[[7-fluoro-2-(1-fluorocyclopropyl)-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[5-[[7-fluoro-2-(1-fluorocyclopropyl)-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide (CID 122497640) is N-[(2S)-1-[5-[[7-fluoro-2-(1-fluorocyclopropyl)-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[5-[[7-fluoro-2-(1-fluorocyclopropyl)-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[5-[[7-fluoro-2-(1-fluorocyclopropyl)-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COc1cnc(Oc2ccc3nc(C4(F)CC4)sc3c2F)cn1.
What is the InChIKey of N-[(2S)-1-[5-[[7-fluoro-2-(1-fluorocyclopropyl)-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide?
The InChIKey is HFODKWGJILETAO-JTQLQIEISA-N. The full InChI is InChI=1S/C19H18F2N4O3S/c1-10(24-11(2)26)9-27-14-7-23-15(8-22-14)28-13-4-3-12-17(16(13)20)29-18(25-12)19(21)5-6-19/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,24,26)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-[5-[[7-fluoro-2-(1-fluorocyclopropyl)-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[5-[[7-fluoro-2-(1-fluorocyclopropyl)-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide has a molecular weight of 420.44 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[5-[[7-fluoro-2-(1-fluorocyclopropyl)-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).