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

C19H20FN5O2S — CID 10250460

IUPAC1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea
SMILESCC(C)(C)c1csc(NC(=O)Nc2ccc(F)c(COc3cnccn3)c2)n1
InChIInChI=1S/C19H20FN5O2S/c1-19(2,3)15-11-28-18(24-15)25-17(26)23-13-4-5-14(20)12(8-13)10-27-16-9-21-6-7-22-16/h4-9,11H,10H2,1-3H3,(H2,23,24,25,26)
InChIKeyDVFSJVLOUYIEIQ-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.59
Rot. Bonds5

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

1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea (PubChem CID 10250460) has the molecular formula C19H20FN5O2S and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea
PubChem CID10250460
Molecular FormulaC19H20FN5O2S
Molecular Weight401.47 g/mol
Exact Mass401.13
IUPAC Name1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea
SMILESCC(C)(C)c1csc(NC(=O)Nc2ccc(F)c(COc3cnccn3)c2)n1
InChIInChI=1S/C19H20FN5O2S/c1-19(2,3)15-11-28-18(24-15)25-17(26)23-13-4-5-14(20)12(8-13)10-27-16-9-21-6-7-22-16/h4-9,11H,10H2,1-3H3,(H2,23,24,25,26)
InChIKeyDVFSJVLOUYIEIQ-UHFFFAOYSA-N
XLogP4.59
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.59
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-(pyrazin-2-yloxymethyl)phenyl]urea?
The IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea (CID 10250460) is 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea.
What is the SMILES notation for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
The canonical SMILES for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea is CC(C)(C)c1csc(NC(=O)Nc2ccc(F)c(COc3cnccn3)c2)n1.
What is the InChIKey of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
The InChIKey is DVFSJVLOUYIEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O2S/c1-19(2,3)15-11-28-18(24-15)25-17(26)23-13-4-5-14(20)12(8-13)10-27-16-9-21-6-7-22-16/h4-9,11H,10H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea has a molecular weight of 401.47 g/mol, XLogP of 4.59, 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-(pyrazin-2-yloxymethyl)phenyl]urea is sourced from PubChem (CID 10250460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).