1-[4-fluoro-3-(2-oxo-1,3-diazinan-1-yl)phenyl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea

C17H16FN7O2S — CID 167919817

IUPAC1-[4-fluoro-3-(2-oxo-1,3-diazinan-1-yl)phenyl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea
SMILESO=C(Nc1ccc(F)c(N2CCCNC2=O)c1)Nc1cn[nH]c1-c1nccs1
InChIInChI=1S/C17H16FN7O2S/c18-11-3-2-10(8-13(11)25-6-1-4-20-17(25)27)22-16(26)23-12-9-21-24-14(12)15-19-5-7-28-15/h2-3,5,7-9H,1,4,6H2,(H,20,27)(H,21,24)(H2,22,23,26)
InChIKeyDWJIIOBWWKTYGH-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.24
Rot. Bonds4

About 1-[4-fluoro-3-(2-oxo-1,3-diazinan-1-yl)phenyl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea

1-[4-fluoro-3-(2-oxo-1,3-diazinan-1-yl)phenyl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea (PubChem CID 167919817) has the molecular formula C17H16FN7O2S and a molecular weight of 401.43 g/mol. Its IUPAC name is 1-[4-fluoro-3-(2-oxo-1,3-diazinan-1-yl)phenyl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[4-fluoro-3-(2-oxo-1,3-diazinan-1-yl)phenyl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea
PubChem CID167919817
Molecular FormulaC17H16FN7O2S
Molecular Weight401.43 g/mol
Exact Mass401.11
IUPAC Name1-[4-fluoro-3-(2-oxo-1,3-diazinan-1-yl)phenyl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea
SMILESO=C(Nc1ccc(F)c(N2CCCNC2=O)c1)Nc1cn[nH]c1-c1nccs1
InChIInChI=1S/C17H16FN7O2S/c18-11-3-2-10(8-13(11)25-6-1-4-20-17(25)27)22-16(26)23-12-9-21-24-14(12)15-19-5-7-28-15/h2-3,5,7-9H,1,4,6H2,(H,20,27)(H,21,24)(H2,22,23,26)
InChIKeyDWJIIOBWWKTYGH-UHFFFAOYSA-N
XLogP3.24
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(2-oxo-1,3-diazinan-1-yl)phenyl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea?
The IUPAC name of 1-[4-fluoro-3-(2-oxo-1,3-diazinan-1-yl)phenyl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea (CID 167919817) is 1-[4-fluoro-3-(2-oxo-1,3-diazinan-1-yl)phenyl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea.
What is the SMILES notation for 1-[4-fluoro-3-(2-oxo-1,3-diazinan-1-yl)phenyl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea?
The canonical SMILES for 1-[4-fluoro-3-(2-oxo-1,3-diazinan-1-yl)phenyl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea is O=C(Nc1ccc(F)c(N2CCCNC2=O)c1)Nc1cn[nH]c1-c1nccs1.
What is the InChIKey of 1-[4-fluoro-3-(2-oxo-1,3-diazinan-1-yl)phenyl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea?
The InChIKey is DWJIIOBWWKTYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN7O2S/c18-11-3-2-10(8-13(11)25-6-1-4-20-17(25)27)22-16(26)23-12-9-21-24-14(12)15-19-5-7-28-15/h2-3,5,7-9H,1,4,6H2,(H,20,27)(H,21,24)(H2,22,23,26).
What are the key properties of 1-[4-fluoro-3-(2-oxo-1,3-diazinan-1-yl)phenyl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea?
1-[4-fluoro-3-(2-oxo-1,3-diazinan-1-yl)phenyl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea has a molecular weight of 401.43 g/mol, XLogP of 3.24, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(2-oxo-1,3-diazinan-1-yl)phenyl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea is sourced from PubChem (CID 167919817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).