1-(2,6-difluorophenyl)-3-[4-[3-methyl-5-(1,2-oxazol-5-yl)thiophen-2-yl]phenyl]urea

C21H15F2N3O2S — CID 24830145

IUPAC1-(2,6-difluorophenyl)-3-[4-[3-methyl-5-(1,2-oxazol-5-yl)thiophen-2-yl]phenyl]urea
SMILESCc1cc(-c2ccno2)sc1-c1ccc(NC(=O)Nc2c(F)cccc2F)cc1
InChIInChI=1S/C21H15F2N3O2S/c1-12-11-18(17-9-10-24-28-17)29-20(12)13-5-7-14(8-6-13)25-21(27)26-19-15(22)3-2-4-16(19)23/h2-11H,1H3,(H2,25,26,27)
InChIKeyYKXVQWJCACQYTR-UHFFFAOYSA-N
MW411.43 g/mol
LogP6.30
Rot. Bonds4

About 1-(2,6-difluorophenyl)-3-[4-[3-methyl-5-(1,2-oxazol-5-yl)thiophen-2-yl]phenyl]urea

1-(2,6-difluorophenyl)-3-[4-[3-methyl-5-(1,2-oxazol-5-yl)thiophen-2-yl]phenyl]urea (PubChem CID 24830145) has the molecular formula C21H15F2N3O2S and a molecular weight of 411.43 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[4-[3-methyl-5-(1,2-oxazol-5-yl)thiophen-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[4-[3-methyl-5-(1,2-oxazol-5-yl)thiophen-2-yl]phenyl]urea
PubChem CID24830145
Molecular FormulaC21H15F2N3O2S
Molecular Weight411.43 g/mol
Exact Mass411.09
IUPAC Name1-(2,6-difluorophenyl)-3-[4-[3-methyl-5-(1,2-oxazol-5-yl)thiophen-2-yl]phenyl]urea
SMILESCc1cc(-c2ccno2)sc1-c1ccc(NC(=O)Nc2c(F)cccc2F)cc1
InChIInChI=1S/C21H15F2N3O2S/c1-12-11-18(17-9-10-24-28-17)29-20(12)13-5-7-14(8-6-13)25-21(27)26-19-15(22)3-2-4-16(19)23/h2-11H,1H3,(H2,25,26,27)
InChIKeyYKXVQWJCACQYTR-UHFFFAOYSA-N
XLogP6.30
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.43
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[4-[3-methyl-5-(1,2-oxazol-5-yl)thiophen-2-yl]phenyl]urea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[4-[3-methyl-5-(1,2-oxazol-5-yl)thiophen-2-yl]phenyl]urea (CID 24830145) is 1-(2,6-difluorophenyl)-3-[4-[3-methyl-5-(1,2-oxazol-5-yl)thiophen-2-yl]phenyl]urea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[4-[3-methyl-5-(1,2-oxazol-5-yl)thiophen-2-yl]phenyl]urea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[4-[3-methyl-5-(1,2-oxazol-5-yl)thiophen-2-yl]phenyl]urea is Cc1cc(-c2ccno2)sc1-c1ccc(NC(=O)Nc2c(F)cccc2F)cc1.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[4-[3-methyl-5-(1,2-oxazol-5-yl)thiophen-2-yl]phenyl]urea?
The InChIKey is YKXVQWJCACQYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O2S/c1-12-11-18(17-9-10-24-28-17)29-20(12)13-5-7-14(8-6-13)25-21(27)26-19-15(22)3-2-4-16(19)23/h2-11H,1H3,(H2,25,26,27).
What are the key properties of 1-(2,6-difluorophenyl)-3-[4-[3-methyl-5-(1,2-oxazol-5-yl)thiophen-2-yl]phenyl]urea?
1-(2,6-difluorophenyl)-3-[4-[3-methyl-5-(1,2-oxazol-5-yl)thiophen-2-yl]phenyl]urea has a molecular weight of 411.43 g/mol, XLogP of 6.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[4-[3-methyl-5-(1,2-oxazol-5-yl)thiophen-2-yl]phenyl]urea is sourced from PubChem (CID 24830145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).