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

C16H13F4N5O4S — CID 69234664

IUPAC1-[5-fluoro-4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOCCOc1cc(-c2ncco2)c(NC(=O)Nc2nnc(C(F)(F)F)s2)cc1F
InChIInChI=1S/C16H13F4N5O4S/c1-27-4-5-28-11-6-8(12-21-2-3-29-12)10(7-9(11)17)22-14(26)23-15-25-24-13(30-15)16(18,19)20/h2-3,6-7H,4-5H2,1H3,(H2,22,23,25,26)
InChIKeyIQNHXJGBWDAYRG-UHFFFAOYSA-N
MW447.37 g/mol
LogP4.02
Rot. Bonds7

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

1-[5-fluoro-4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 69234664) has the molecular formula C16H13F4N5O4S and a molecular weight of 447.37 g/mol. Its IUPAC name is 1-[5-fluoro-4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[5-fluoro-4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID69234664
Molecular FormulaC16H13F4N5O4S
Molecular Weight447.37 g/mol
Exact Mass447.06
IUPAC Name1-[5-fluoro-4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOCCOc1cc(-c2ncco2)c(NC(=O)Nc2nnc(C(F)(F)F)s2)cc1F
InChIInChI=1S/C16H13F4N5O4S/c1-27-4-5-28-11-6-8(12-21-2-3-29-12)10(7-9(11)17)22-14(26)23-15-25-24-13(30-15)16(18,19)20/h2-3,6-7H,4-5H2,1H3,(H2,22,23,25,26)
InChIKeyIQNHXJGBWDAYRG-UHFFFAOYSA-N
XLogP4.02
TPSA111.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[5-fluoro-4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-4-(2-methoxyethoxy)-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-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 69234664) is 1-[5-fluoro-4-(2-methoxyethoxy)-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-(2-methoxyethoxy)-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-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is COCCOc1cc(-c2ncco2)c(NC(=O)Nc2nnc(C(F)(F)F)s2)cc1F.
What is the InChIKey of 1-[5-fluoro-4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is IQNHXJGBWDAYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N5O4S/c1-27-4-5-28-11-6-8(12-21-2-3-29-12)10(7-9(11)17)22-14(26)23-15-25-24-13(30-15)16(18,19)20/h2-3,6-7H,4-5H2,1H3,(H2,22,23,25,26).
What are the key properties of 1-[5-fluoro-4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-[5-fluoro-4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 447.37 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 69234664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).