1-[5-fluoro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C14H9F4N5O3S — CID 69235293

IUPAC1-[5-fluoro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1cc(-c2ncco2)c(NC(=O)Nc2nnc(C(F)(F)F)s2)cc1F
InChIInChI=1S/C14H9F4N5O3S/c1-25-9-4-6(10-19-2-3-26-10)8(5-7(9)15)20-12(24)21-13-23-22-11(27-13)14(16,17)18/h2-5H,1H3,(H2,20,21,23,24)
InChIKeyRABYVXDZEKAZGE-UHFFFAOYSA-N
MW403.32 g/mol
LogP4.00
Rot. Bonds4

About 1-[5-fluoro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

1-[5-fluoro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 69235293) has the molecular formula C14H9F4N5O3S and a molecular weight of 403.32 g/mol. Its IUPAC name is 1-[5-fluoro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[5-fluoro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID69235293
Molecular FormulaC14H9F4N5O3S
Molecular Weight403.32 g/mol
Exact Mass403.04
IUPAC Name1-[5-fluoro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1cc(-c2ncco2)c(NC(=O)Nc2nnc(C(F)(F)F)s2)cc1F
InChIInChI=1S/C14H9F4N5O3S/c1-25-9-4-6(10-19-2-3-26-10)8(5-7(9)15)20-12(24)21-13-23-22-11(27-13)14(16,17)18/h2-5H,1H3,(H2,20,21,23,24)
InChIKeyRABYVXDZEKAZGE-UHFFFAOYSA-N
XLogP4.00
TPSA102.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CID 9800105
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CID 11372555
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CID 69230993
CID 69230993
CID 69232087
CID 69232087
CID 69233089
CID 69233089
CID 69233170
CID 69233170
CID 69234137
CID 69234137
CID 69234416
CID 69234416
CID 69234541
CID 69234541
CID 69234662
CID 69234662
CID 69234664
CID 69234664
CID 69234679
CID 69234679

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[5-fluoro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 69235293) is 1-[5-fluoro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[5-fluoro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[5-fluoro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is COc1cc(-c2ncco2)c(NC(=O)Nc2nnc(C(F)(F)F)s2)cc1F.
What is the InChIKey of 1-[5-fluoro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is RABYVXDZEKAZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4N5O3S/c1-25-9-4-6(10-19-2-3-26-10)8(5-7(9)15)20-12(24)21-13-23-22-11(27-13)14(16,17)18/h2-5H,1H3,(H2,20,21,23,24).
What are the key properties of 1-[5-fluoro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-[5-fluoro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 403.32 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 69235293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).