tert-butyl N-[2-fluoro-5-[(5-phenyl-1,3-oxazol-2-yl)methylcarbamoylamino]phenyl]carbamate

C22H23FN4O4 — CID 86970309

IUPACtert-butyl N-[2-fluoro-5-[(5-phenyl-1,3-oxazol-2-yl)methylcarbamoylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)NCc2ncc(-c3ccccc3)o2)ccc1F
InChIInChI=1S/C22H23FN4O4/c1-22(2,3)31-21(29)27-17-11-15(9-10-16(17)23)26-20(28)25-13-19-24-12-18(30-19)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,27,29)(H2,25,26,28)
InChIKeyCVXXRYJSDDXVKB-UHFFFAOYSA-N
MW426.45 g/mol
LogP5.15
Rot. Bonds5

About tert-butyl N-[2-fluoro-5-[(5-phenyl-1,3-oxazol-2-yl)methylcarbamoylamino]phenyl]carbamate

tert-butyl N-[2-fluoro-5-[(5-phenyl-1,3-oxazol-2-yl)methylcarbamoylamino]phenyl]carbamate (PubChem CID 86970309) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-5-[(5-phenyl-1,3-oxazol-2-yl)methylcarbamoylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-5-[(5-phenyl-1,3-oxazol-2-yl)methylcarbamoylamino]phenyl]carbamate
PubChem CID86970309
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC Nametert-butyl N-[2-fluoro-5-[(5-phenyl-1,3-oxazol-2-yl)methylcarbamoylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)NCc2ncc(-c3ccccc3)o2)ccc1F
InChIInChI=1S/C22H23FN4O4/c1-22(2,3)31-21(29)27-17-11-15(9-10-16(17)23)26-20(28)25-13-19-24-12-18(30-19)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,27,29)(H2,25,26,28)
InChIKeyCVXXRYJSDDXVKB-UHFFFAOYSA-N
XLogP5.15
TPSA105.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.45
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-5-[(5-phenyl-1,3-oxazol-2-yl)methylcarbamoylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-5-[(5-phenyl-1,3-oxazol-2-yl)methylcarbamoylamino]phenyl]carbamate (CID 86970309) is tert-butyl N-[2-fluoro-5-[(5-phenyl-1,3-oxazol-2-yl)methylcarbamoylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-5-[(5-phenyl-1,3-oxazol-2-yl)methylcarbamoylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-5-[(5-phenyl-1,3-oxazol-2-yl)methylcarbamoylamino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(NC(=O)NCc2ncc(-c3ccccc3)o2)ccc1F.
What is the InChIKey of tert-butyl N-[2-fluoro-5-[(5-phenyl-1,3-oxazol-2-yl)methylcarbamoylamino]phenyl]carbamate?
The InChIKey is CVXXRYJSDDXVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4/c1-22(2,3)31-21(29)27-17-11-15(9-10-16(17)23)26-20(28)25-13-19-24-12-18(30-19)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,27,29)(H2,25,26,28).
What are the key properties of tert-butyl N-[2-fluoro-5-[(5-phenyl-1,3-oxazol-2-yl)methylcarbamoylamino]phenyl]carbamate?
tert-butyl N-[2-fluoro-5-[(5-phenyl-1,3-oxazol-2-yl)methylcarbamoylamino]phenyl]carbamate has a molecular weight of 426.45 g/mol, XLogP of 5.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-5-[(5-phenyl-1,3-oxazol-2-yl)methylcarbamoylamino]phenyl]carbamate is sourced from PubChem (CID 86970309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).