1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea

C17H14F3N3O2S — CID 24588139

IUPAC1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(C(F)(F)F)c1)NCc1coc(-c2cccs2)n1
InChIInChI=1S/C17H14F3N3O2S/c18-17(19,20)12-4-1-3-11(7-12)8-21-16(24)22-9-13-10-25-15(23-13)14-5-2-6-26-14/h1-7,10H,8-9H2,(H2,21,22,24)
InChIKeyBOERSOANSWRXKQ-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.42
Rot. Bonds5

About 1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea

1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 24588139) has the molecular formula C17H14F3N3O2S and a molecular weight of 381.38 g/mol. Its IUPAC name is 1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID24588139
Molecular FormulaC17H14F3N3O2S
Molecular Weight381.38 g/mol
Exact Mass381.08
IUPAC Name1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(C(F)(F)F)c1)NCc1coc(-c2cccs2)n1
InChIInChI=1S/C17H14F3N3O2S/c18-17(19,20)12-4-1-3-11(7-12)8-21-16(24)22-9-13-10-25-15(23-13)14-5-2-6-26-14/h1-7,10H,8-9H2,(H2,21,22,24)
InChIKeyBOERSOANSWRXKQ-UHFFFAOYSA-N
XLogP4.42
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea (CID 24588139) is 1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea is O=C(NCc1cccc(C(F)(F)F)c1)NCc1coc(-c2cccs2)n1.
What is the InChIKey of 1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is BOERSOANSWRXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S/c18-17(19,20)12-4-1-3-11(7-12)8-21-16(24)22-9-13-10-25-15(23-13)14-5-2-6-26-14/h1-7,10H,8-9H2,(H2,21,22,24).
What are the key properties of 1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 381.38 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 24588139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).