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

C15H12F3N5O4S — CID 69233170

IUPAC1-[2,4-dimethoxy-5-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1cc(OC)c(-c2ncco2)cc1NC(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C15H12F3N5O4S/c1-25-9-6-10(26-2)8(5-7(9)11-19-3-4-27-11)20-13(24)21-14-23-22-12(28-14)15(16,17)18/h3-6H,1-2H3,(H2,20,21,23,24)
InChIKeyIJMCAQCRPCOBSJ-UHFFFAOYSA-N
MW415.35 g/mol
LogP3.87
Rot. Bonds5

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

1-[2,4-dimethoxy-5-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 69233170) has the molecular formula C15H12F3N5O4S and a molecular weight of 415.35 g/mol. Its IUPAC name is 1-[2,4-dimethoxy-5-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2,4-dimethoxy-5-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID69233170
Molecular FormulaC15H12F3N5O4S
Molecular Weight415.35 g/mol
Exact Mass415.06
IUPAC Name1-[2,4-dimethoxy-5-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1cc(OC)c(-c2ncco2)cc1NC(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C15H12F3N5O4S/c1-25-9-6-10(26-2)8(5-7(9)11-19-3-4-27-11)20-13(24)21-14-23-22-12(28-14)15(16,17)18/h3-6H,1-2H3,(H2,20,21,23,24)
InChIKeyIJMCAQCRPCOBSJ-UHFFFAOYSA-N
XLogP3.87
TPSA111.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dimethoxy-5-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[2,4-dimethoxy-5-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 69233170) is 1-[2,4-dimethoxy-5-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[2,4-dimethoxy-5-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[2,4-dimethoxy-5-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is COc1cc(OC)c(-c2ncco2)cc1NC(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 1-[2,4-dimethoxy-5-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is IJMCAQCRPCOBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5O4S/c1-25-9-6-10(26-2)8(5-7(9)11-19-3-4-27-11)20-13(24)21-14-23-22-12(28-14)15(16,17)18/h3-6H,1-2H3,(H2,20,21,23,24).
What are the key properties of 1-[2,4-dimethoxy-5-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-[2,4-dimethoxy-5-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 415.35 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dimethoxy-5-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 69233170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).