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

C18H18F2N4O2S — CID 144830343

IUPAC(2S)-1-[5-[[7-fluoro-2-(1-fluorocyclopropyl)-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine
SMILESCN[C@@H](C)COc1cnc(Oc2ccc3nc(C4(F)CC4)sc3c2F)cn1
InChIInChI=1S/C18H18F2N4O2S/c1-10(21-2)9-25-13-7-23-14(8-22-13)26-12-4-3-11-16(15(12)19)27-17(24-11)18(20)5-6-18/h3-4,7-8,10,21H,5-6,9H2,1-2H3/t10-/m0/s1
InChIKeyYTQLAAZPFOONHX-JTQLQIEISA-N
MW392.43 g/mol
LogP3.96
Rot. Bonds7

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

(2S)-1-[5-[[7-fluoro-2-(1-fluorocyclopropyl)-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine (PubChem CID 144830343) has the molecular formula C18H18F2N4O2S and a molecular weight of 392.43 g/mol. Its IUPAC name is (2S)-1-[5-[[7-fluoro-2-(1-fluorocyclopropyl)-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1-[5-[[7-fluoro-2-(1-fluorocyclopropyl)-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine
PubChem CID144830343
Molecular FormulaC18H18F2N4O2S
Molecular Weight392.43 g/mol
Exact Mass392.11
IUPAC Name(2S)-1-[5-[[7-fluoro-2-(1-fluorocyclopropyl)-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine
SMILESCN[C@@H](C)COc1cnc(Oc2ccc3nc(C4(F)CC4)sc3c2F)cn1
InChIInChI=1S/C18H18F2N4O2S/c1-10(21-2)9-25-13-7-23-14(8-22-13)26-12-4-3-11-16(15(12)19)27-17(24-11)18(20)5-6-18/h3-4,7-8,10,21H,5-6,9H2,1-2H3/t10-/m0/s1
InChIKeyYTQLAAZPFOONHX-JTQLQIEISA-N
XLogP3.96
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-[[7-fluoro-2-(1-fluorocyclopropyl)-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine?
The IUPAC name of (2S)-1-[5-[[7-fluoro-2-(1-fluorocyclopropyl)-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine (CID 144830343) is (2S)-1-[5-[[7-fluoro-2-(1-fluorocyclopropyl)-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine.
What is the SMILES notation for (2S)-1-[5-[[7-fluoro-2-(1-fluorocyclopropyl)-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine?
The canonical SMILES for (2S)-1-[5-[[7-fluoro-2-(1-fluorocyclopropyl)-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine is CN[C@@H](C)COc1cnc(Oc2ccc3nc(C4(F)CC4)sc3c2F)cn1.
What is the InChIKey of (2S)-1-[5-[[7-fluoro-2-(1-fluorocyclopropyl)-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine?
The InChIKey is YTQLAAZPFOONHX-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18F2N4O2S/c1-10(21-2)9-25-13-7-23-14(8-22-13)26-12-4-3-11-16(15(12)19)27-17(24-11)18(20)5-6-18/h3-4,7-8,10,21H,5-6,9H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-1-[5-[[7-fluoro-2-(1-fluorocyclopropyl)-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine?
(2S)-1-[5-[[7-fluoro-2-(1-fluorocyclopropyl)-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine has a molecular weight of 392.43 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-[[7-fluoro-2-(1-fluorocyclopropyl)-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine is sourced from PubChem (CID 144830343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).