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

C20H15FN6O2S — CID 10093692

IUPAC1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-(5-phenyl-1,3,4-thiadiazol-2-yl)urea
SMILESO=C(Nc1ccc(F)c(COc2cnccn2)c1)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C20H15FN6O2S/c21-16-7-6-15(10-14(16)12-29-17-11-22-8-9-23-17)24-19(28)25-20-27-26-18(30-20)13-4-2-1-3-5-13/h1-11H,12H2,(H2,24,25,27,28)
InChIKeyKMKNLZWSUJQPEE-UHFFFAOYSA-N
MW422.45 g/mol
LogP4.36
Rot. Bonds6

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

1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-(5-phenyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 10093692) has the molecular formula C20H15FN6O2S and a molecular weight of 422.45 g/mol. Its IUPAC name is 1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-(5-phenyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-(5-phenyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID10093692
Molecular FormulaC20H15FN6O2S
Molecular Weight422.45 g/mol
Exact Mass422.10
IUPAC Name1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-(5-phenyl-1,3,4-thiadiazol-2-yl)urea
SMILESO=C(Nc1ccc(F)c(COc2cnccn2)c1)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C20H15FN6O2S/c21-16-7-6-15(10-14(16)12-29-17-11-22-8-9-23-17)24-19(28)25-20-27-26-18(30-20)13-4-2-1-3-5-13/h1-11H,12H2,(H2,24,25,27,28)
InChIKeyKMKNLZWSUJQPEE-UHFFFAOYSA-N
XLogP4.36
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-(5-phenyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-(5-phenyl-1,3,4-thiadiazol-2-yl)urea (CID 10093692) is 1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-(5-phenyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-(5-phenyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-(5-phenyl-1,3,4-thiadiazol-2-yl)urea is O=C(Nc1ccc(F)c(COc2cnccn2)c1)Nc1nnc(-c2ccccc2)s1.
What is the InChIKey of 1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-(5-phenyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is KMKNLZWSUJQPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6O2S/c21-16-7-6-15(10-14(16)12-29-17-11-22-8-9-23-17)24-19(28)25-20-27-26-18(30-20)13-4-2-1-3-5-13/h1-11H,12H2,(H2,24,25,27,28).
What are the key properties of 1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-(5-phenyl-1,3,4-thiadiazol-2-yl)urea?
1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-(5-phenyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 422.45 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-(5-phenyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 10093692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).