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

C21H16FN5O2S — CID 58615019

IUPAC1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)urea
SMILESO=C(Nc1ccc(F)c(COc2cnccn2)c1)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H16FN5O2S/c22-17-7-6-16(10-15(17)12-29-19-11-23-8-9-24-19)25-20(28)27-21-26-18(13-30-21)14-4-2-1-3-5-14/h1-11,13H,12H2,(H2,25,26,27,28)
InChIKeySGEDLCQVLCDMMD-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.96
Rot. Bonds6

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

1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)urea (PubChem CID 58615019) has the molecular formula C21H16FN5O2S and a molecular weight of 421.46 g/mol. Its IUPAC name is 1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)urea
PubChem CID58615019
Molecular FormulaC21H16FN5O2S
Molecular Weight421.46 g/mol
Exact Mass421.10
IUPAC Name1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)urea
SMILESO=C(Nc1ccc(F)c(COc2cnccn2)c1)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H16FN5O2S/c22-17-7-6-16(10-15(17)12-29-19-11-23-8-9-24-19)25-20(28)27-21-26-18(13-30-21)14-4-2-1-3-5-14/h1-11,13H,12H2,(H2,25,26,27,28)
InChIKeySGEDLCQVLCDMMD-UHFFFAOYSA-N
XLogP4.96
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)urea (CID 58615019) is 1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)urea is O=C(Nc1ccc(F)c(COc2cnccn2)c1)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of 1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)urea?
The InChIKey is SGEDLCQVLCDMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O2S/c22-17-7-6-16(10-15(17)12-29-19-11-23-8-9-24-19)25-20(28)27-21-26-18(13-30-21)14-4-2-1-3-5-14/h1-11,13H,12H2,(H2,25,26,27,28).
What are the key properties of 1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)urea?
1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)urea has a molecular weight of 421.46 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 58615019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).