1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[5-(3-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea

C22H23FN6O4S2 — CID 89034474

IUPAC1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[5-(3-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
SMILESCC(C)(CF)c1nc(CCNC(=O)Nc2nc3ccc(-c4cccc(S(C)(=O)=O)c4)nc3s2)no1
InChIInChI=1S/C22H23FN6O4S2/c1-22(2,12-23)19-27-17(29-33-19)9-10-24-20(30)28-21-26-16-8-7-15(25-18(16)34-21)13-5-4-6-14(11-13)35(3,31)32/h4-8,11H,9-10,12H2,1-3H3,(H2,24,26,28,30)
InChIKeyCUDXRTIDVYXVSH-UHFFFAOYSA-N
MW518.60 g/mol
LogP3.76
Rot. Bonds8

About 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[5-(3-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea

1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[5-(3-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea (PubChem CID 89034474) has the molecular formula C22H23FN6O4S2 and a molecular weight of 518.60 g/mol. Its IUPAC name is 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[5-(3-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea.

Molecular Properties

Compound Name1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[5-(3-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
PubChem CID89034474
Molecular FormulaC22H23FN6O4S2
Molecular Weight518.60 g/mol
Exact Mass518.12
IUPAC Name1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[5-(3-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
SMILESCC(C)(CF)c1nc(CCNC(=O)Nc2nc3ccc(-c4cccc(S(C)(=O)=O)c4)nc3s2)no1
InChIInChI=1S/C22H23FN6O4S2/c1-22(2,12-23)19-27-17(29-33-19)9-10-24-20(30)28-21-26-16-8-7-15(25-18(16)34-21)13-5-4-6-14(11-13)35(3,31)32/h4-8,11H,9-10,12H2,1-3H3,(H2,24,26,28,30)
InChIKeyCUDXRTIDVYXVSH-UHFFFAOYSA-N
XLogP3.76
TPSA139.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[5-(3-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[5-(3-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The IUPAC name of 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[5-(3-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea (CID 89034474) is 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[5-(3-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea.
What is the SMILES notation for 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[5-(3-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The canonical SMILES for 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[5-(3-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea is CC(C)(CF)c1nc(CCNC(=O)Nc2nc3ccc(-c4cccc(S(C)(=O)=O)c4)nc3s2)no1.
What is the InChIKey of 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[5-(3-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The InChIKey is CUDXRTIDVYXVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O4S2/c1-22(2,12-23)19-27-17(29-33-19)9-10-24-20(30)28-21-26-16-8-7-15(25-18(16)34-21)13-5-4-6-14(11-13)35(3,31)32/h4-8,11H,9-10,12H2,1-3H3,(H2,24,26,28,30).
What are the key properties of 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[5-(3-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[5-(3-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea has a molecular weight of 518.60 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[5-(3-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea is sourced from PubChem (CID 89034474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).