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

C20H22FN5O2S — CID 87956673

IUPAC1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(2-pyrazin-2-yloxyethyl)phenyl]urea
SMILESCC(C)(C)c1csc(NC(=O)Nc2ccc(F)c(CCOc3cnccn3)c2)n1
InChIInChI=1S/C20H22FN5O2S/c1-20(2,3)16-12-29-19(25-16)26-18(27)24-14-4-5-15(21)13(10-14)6-9-28-17-11-22-7-8-23-17/h4-5,7-8,10-12H,6,9H2,1-3H3,(H2,24,25,26,27)
InChIKeyZSUVGOWMGWJDJH-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.64
Rot. Bonds6

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

1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(2-pyrazin-2-yloxyethyl)phenyl]urea (PubChem CID 87956673) 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-(2-pyrazin-2-yloxyethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(2-pyrazin-2-yloxyethyl)phenyl]urea
PubChem CID87956673
Molecular FormulaC20H22FN5O2S
Molecular Weight415.49 g/mol
Exact Mass415.15
IUPAC Name1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(2-pyrazin-2-yloxyethyl)phenyl]urea
SMILESCC(C)(C)c1csc(NC(=O)Nc2ccc(F)c(CCOc3cnccn3)c2)n1
InChIInChI=1S/C20H22FN5O2S/c1-20(2,3)16-12-29-19(25-16)26-18(27)24-14-4-5-15(21)13(10-14)6-9-28-17-11-22-7-8-23-17/h4-5,7-8,10-12H,6,9H2,1-3H3,(H2,24,25,26,27)
InChIKeyZSUVGOWMGWJDJH-UHFFFAOYSA-N
XLogP4.64
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.64
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-(2-pyrazin-2-yloxyethyl)phenyl]urea?
The IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(2-pyrazin-2-yloxyethyl)phenyl]urea (CID 87956673) is 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(2-pyrazin-2-yloxyethyl)phenyl]urea.
What is the SMILES notation for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(2-pyrazin-2-yloxyethyl)phenyl]urea?
The canonical SMILES for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(2-pyrazin-2-yloxyethyl)phenyl]urea is CC(C)(C)c1csc(NC(=O)Nc2ccc(F)c(CCOc3cnccn3)c2)n1.
What is the InChIKey of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(2-pyrazin-2-yloxyethyl)phenyl]urea?
The InChIKey is ZSUVGOWMGWJDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2S/c1-20(2,3)16-12-29-19(25-16)26-18(27)24-14-4-5-15(21)13(10-14)6-9-28-17-11-22-7-8-23-17/h4-5,7-8,10-12H,6,9H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(2-pyrazin-2-yloxyethyl)phenyl]urea?
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(2-pyrazin-2-yloxyethyl)phenyl]urea has a molecular weight of 415.49 g/mol, XLogP of 4.64, 6 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-(2-pyrazin-2-yloxyethyl)phenyl]urea is sourced from PubChem (CID 87956673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).