1-[2-(2-fluoro-6-methoxyphenoxy)-5-[[6-(1,3-oxazol-5-yl)-3-pyridinyl]sulfonylamino]phenyl]-3-(1,3-thiazol-2-yl)urea

C25H19FN6O6S2 — CID 59733017

IUPAC1-[2-(2-fluoro-6-methoxyphenoxy)-5-[[6-(1,3-oxazol-5-yl)-3-pyridinyl]sulfonylamino]phenyl]-3-(1,3-thiazol-2-yl)urea
SMILESCOc1cccc(F)c1Oc1ccc(NS(=O)(=O)c2ccc(-c3cnco3)nc2)cc1NC(=O)Nc1nccs1
InChIInChI=1S/C25H19FN6O6S2/c1-36-21-4-2-3-17(26)23(21)38-20-8-5-15(11-19(20)30-24(33)31-25-28-9-10-39-25)32-40(34,35)16-6-7-18(29-12-16)22-13-27-14-37-22/h2-14,32H,1H3,(H2,28,30,31,33)
InChIKeyGEQOBEWNZLKGDB-UHFFFAOYSA-N
MW582.60 g/mol
LogP5.58
Rot. Bonds9

About 1-[2-(2-fluoro-6-methoxyphenoxy)-5-[[6-(1,3-oxazol-5-yl)-3-pyridinyl]sulfonylamino]phenyl]-3-(1,3-thiazol-2-yl)urea

1-[2-(2-fluoro-6-methoxyphenoxy)-5-[[6-(1,3-oxazol-5-yl)-3-pyridinyl]sulfonylamino]phenyl]-3-(1,3-thiazol-2-yl)urea (PubChem CID 59733017) has the molecular formula C25H19FN6O6S2 and a molecular weight of 582.60 g/mol. Its IUPAC name is 1-[2-(2-fluoro-6-methoxyphenoxy)-5-[[6-(1,3-oxazol-5-yl)-3-pyridinyl]sulfonylamino]phenyl]-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-(2-fluoro-6-methoxyphenoxy)-5-[[6-(1,3-oxazol-5-yl)-3-pyridinyl]sulfonylamino]phenyl]-3-(1,3-thiazol-2-yl)urea
PubChem CID59733017
Molecular FormulaC25H19FN6O6S2
Molecular Weight582.60 g/mol
Exact Mass582.08
IUPAC Name1-[2-(2-fluoro-6-methoxyphenoxy)-5-[[6-(1,3-oxazol-5-yl)-3-pyridinyl]sulfonylamino]phenyl]-3-(1,3-thiazol-2-yl)urea
SMILESCOc1cccc(F)c1Oc1ccc(NS(=O)(=O)c2ccc(-c3cnco3)nc2)cc1NC(=O)Nc1nccs1
InChIInChI=1S/C25H19FN6O6S2/c1-36-21-4-2-3-17(26)23(21)38-20-8-5-15(11-19(20)30-24(33)31-25-28-9-10-39-25)32-40(34,35)16-6-7-18(29-12-16)22-13-27-14-37-22/h2-14,32H,1H3,(H2,28,30,31,33)
InChIKeyGEQOBEWNZLKGDB-UHFFFAOYSA-N
XLogP5.58
TPSA157.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.60
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluoro-6-methoxyphenoxy)-5-[[6-(1,3-oxazol-5-yl)-3-pyridinyl]sulfonylamino]phenyl]-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[2-(2-fluoro-6-methoxyphenoxy)-5-[[6-(1,3-oxazol-5-yl)-3-pyridinyl]sulfonylamino]phenyl]-3-(1,3-thiazol-2-yl)urea (CID 59733017) is 1-[2-(2-fluoro-6-methoxyphenoxy)-5-[[6-(1,3-oxazol-5-yl)-3-pyridinyl]sulfonylamino]phenyl]-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[2-(2-fluoro-6-methoxyphenoxy)-5-[[6-(1,3-oxazol-5-yl)-3-pyridinyl]sulfonylamino]phenyl]-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[2-(2-fluoro-6-methoxyphenoxy)-5-[[6-(1,3-oxazol-5-yl)-3-pyridinyl]sulfonylamino]phenyl]-3-(1,3-thiazol-2-yl)urea is COc1cccc(F)c1Oc1ccc(NS(=O)(=O)c2ccc(-c3cnco3)nc2)cc1NC(=O)Nc1nccs1.
What is the InChIKey of 1-[2-(2-fluoro-6-methoxyphenoxy)-5-[[6-(1,3-oxazol-5-yl)-3-pyridinyl]sulfonylamino]phenyl]-3-(1,3-thiazol-2-yl)urea?
The InChIKey is GEQOBEWNZLKGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O6S2/c1-36-21-4-2-3-17(26)23(21)38-20-8-5-15(11-19(20)30-24(33)31-25-28-9-10-39-25)32-40(34,35)16-6-7-18(29-12-16)22-13-27-14-37-22/h2-14,32H,1H3,(H2,28,30,31,33).
What are the key properties of 1-[2-(2-fluoro-6-methoxyphenoxy)-5-[[6-(1,3-oxazol-5-yl)-3-pyridinyl]sulfonylamino]phenyl]-3-(1,3-thiazol-2-yl)urea?
1-[2-(2-fluoro-6-methoxyphenoxy)-5-[[6-(1,3-oxazol-5-yl)-3-pyridinyl]sulfonylamino]phenyl]-3-(1,3-thiazol-2-yl)urea has a molecular weight of 582.60 g/mol, XLogP of 5.58, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluoro-6-methoxyphenoxy)-5-[[6-(1,3-oxazol-5-yl)-3-pyridinyl]sulfonylamino]phenyl]-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 59733017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).