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

C20H22FN5O2S — CID 87956674

IUPAC1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(1-pyrazin-2-yloxyethyl)phenyl]urea
SMILESCC(Oc1cnccn1)c1cc(NC(=O)Nc2nc(C(C)(C)C)cs2)ccc1F
InChIInChI=1S/C20H22FN5O2S/c1-12(28-17-10-22-7-8-23-17)14-9-13(5-6-15(14)21)24-18(27)26-19-25-16(11-29-19)20(2,3)4/h5-12H,1-4H3,(H2,24,25,26,27)
InChIKeyQPCFAOPMAIZVLL-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.15
Rot. Bonds5

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

1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(1-pyrazin-2-yloxyethyl)phenyl]urea (PubChem CID 87956674) has the molecular formula C20H22FN5O2S and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(1-pyrazin-2-yloxyethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(1-pyrazin-2-yloxyethyl)phenyl]urea
PubChem CID87956674
Molecular FormulaC20H22FN5O2S
Molecular Weight415.49 g/mol
Exact Mass415.15
IUPAC Name1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(1-pyrazin-2-yloxyethyl)phenyl]urea
SMILESCC(Oc1cnccn1)c1cc(NC(=O)Nc2nc(C(C)(C)C)cs2)ccc1F
InChIInChI=1S/C20H22FN5O2S/c1-12(28-17-10-22-7-8-23-17)14-9-13(5-6-15(14)21)24-18(27)26-19-25-16(11-29-19)20(2,3)4/h5-12H,1-4H3,(H2,24,25,26,27)
InChIKeyQPCFAOPMAIZVLL-UHFFFAOYSA-N
XLogP5.15
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(1-pyrazin-2-yloxyethyl)phenyl]urea?
The IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(1-pyrazin-2-yloxyethyl)phenyl]urea (CID 87956674) is 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(1-pyrazin-2-yloxyethyl)phenyl]urea.
What is the SMILES notation for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(1-pyrazin-2-yloxyethyl)phenyl]urea?
The canonical SMILES for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(1-pyrazin-2-yloxyethyl)phenyl]urea is CC(Oc1cnccn1)c1cc(NC(=O)Nc2nc(C(C)(C)C)cs2)ccc1F.
What is the InChIKey of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(1-pyrazin-2-yloxyethyl)phenyl]urea?
The InChIKey is QPCFAOPMAIZVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2S/c1-12(28-17-10-22-7-8-23-17)14-9-13(5-6-15(14)21)24-18(27)26-19-25-16(11-29-19)20(2,3)4/h5-12H,1-4H3,(H2,24,25,26,27).
What are the key properties of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(1-pyrazin-2-yloxyethyl)phenyl]urea?
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(1-pyrazin-2-yloxyethyl)phenyl]urea has a molecular weight of 415.49 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(1-pyrazin-2-yloxyethyl)phenyl]urea is sourced from PubChem (CID 87956674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).