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

C20H18F3N7O2S — CID 89034754

IUPAC1-(5-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea
SMILESCC(C)(c1nc(CCNC(=O)Nc2nc3ccc(-c4cccnc4)nc3s2)no1)C(F)(F)F
InChIInChI=1S/C20H18F3N7O2S/c1-19(2,20(21,22)23)16-28-14(30-32-16)7-9-25-17(31)29-18-27-13-6-5-12(26-15(13)33-18)11-4-3-8-24-10-11/h3-6,8,10H,7,9H2,1-2H3,(H2,25,27,29,31)
InChIKeySMEJXRIBRIMBKI-UHFFFAOYSA-N
MW477.47 g/mol
LogP4.34
Rot. Bonds6

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

1-(5-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea (PubChem CID 89034754) has the molecular formula C20H18F3N7O2S and a molecular weight of 477.47 g/mol. Its IUPAC name is 1-(5-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea.

Molecular Properties

Compound Name1-(5-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea
PubChem CID89034754
Molecular FormulaC20H18F3N7O2S
Molecular Weight477.47 g/mol
Exact Mass477.12
IUPAC Name1-(5-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea
SMILESCC(C)(c1nc(CCNC(=O)Nc2nc3ccc(-c4cccnc4)nc3s2)no1)C(F)(F)F
InChIInChI=1S/C20H18F3N7O2S/c1-19(2,20(21,22)23)16-28-14(30-32-16)7-9-25-17(31)29-18-27-13-6-5-12(26-15(13)33-18)11-4-3-8-24-10-11/h3-6,8,10H,7,9H2,1-2H3,(H2,25,27,29,31)
InChIKeySMEJXRIBRIMBKI-UHFFFAOYSA-N
XLogP4.34
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(5-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea?
The IUPAC name of 1-(5-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea (CID 89034754) is 1-(5-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea.
What is the SMILES notation for 1-(5-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea?
The canonical SMILES for 1-(5-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea is CC(C)(c1nc(CCNC(=O)Nc2nc3ccc(-c4cccnc4)nc3s2)no1)C(F)(F)F.
What is the InChIKey of 1-(5-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea?
The InChIKey is SMEJXRIBRIMBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O2S/c1-19(2,20(21,22)23)16-28-14(30-32-16)7-9-25-17(31)29-18-27-13-6-5-12(26-15(13)33-18)11-4-3-8-24-10-11/h3-6,8,10H,7,9H2,1-2H3,(H2,25,27,29,31).
What are the key properties of 1-(5-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea?
1-(5-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea has a molecular weight of 477.47 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea is sourced from PubChem (CID 89034754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).