1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea

C18H17FN6O3S — CID 10319711

IUPAC1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1ccc(F)c(COc2cnccn2)c1)Nc1nnc(C2CCCO2)s1
InChIInChI=1S/C18H17FN6O3S/c19-13-4-3-12(8-11(13)10-28-15-9-20-5-6-21-15)22-17(26)23-18-25-24-16(29-18)14-2-1-7-27-14/h3-6,8-9,14H,1-2,7,10H2,(H2,22,23,25,26)
InChIKeyJEWSIPDSXUSBHD-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.54
Rot. Bonds6

About 1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea

1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 10319711) has the molecular formula C18H17FN6O3S and a molecular weight of 416.44 g/mol. Its IUPAC name is 1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID10319711
Molecular FormulaC18H17FN6O3S
Molecular Weight416.44 g/mol
Exact Mass416.11
IUPAC Name1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1ccc(F)c(COc2cnccn2)c1)Nc1nnc(C2CCCO2)s1
InChIInChI=1S/C18H17FN6O3S/c19-13-4-3-12(8-11(13)10-28-15-9-20-5-6-21-15)22-17(26)23-18-25-24-16(29-18)14-2-1-7-27-14/h3-6,8-9,14H,1-2,7,10H2,(H2,22,23,25,26)
InChIKeyJEWSIPDSXUSBHD-UHFFFAOYSA-N
XLogP3.54
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea (CID 10319711) is 1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1ccc(F)c(COc2cnccn2)c1)Nc1nnc(C2CCCO2)s1.
What is the InChIKey of 1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is JEWSIPDSXUSBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O3S/c19-13-4-3-12(8-11(13)10-28-15-9-20-5-6-21-15)22-17(26)23-18-25-24-16(29-18)14-2-1-7-27-14/h3-6,8-9,14H,1-2,7,10H2,(H2,22,23,25,26).
What are the key properties of 1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea?
1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 416.44 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 10319711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).