1-[4-(benzimidazol-1-yl)-3,5-difluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea

C21H19F2N5O2 — CID 130424525

IUPAC1-[4-(benzimidazol-1-yl)-3,5-difluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cc(F)c(-n3cnc4ccccc43)c(F)c2)no1
InChIInChI=1S/C21H19F2N5O2/c1-21(2,3)17-10-18(27-30-17)26-20(29)25-12-8-13(22)19(14(23)9-12)28-11-24-15-6-4-5-7-16(15)28/h4-11H,1-3H3,(H2,25,26,27,29)
InChIKeyJLGZPRQYRYZELN-UHFFFAOYSA-N
MW411.41 g/mol
LogP5.23
Rot. Bonds3

About 1-[4-(benzimidazol-1-yl)-3,5-difluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea

1-[4-(benzimidazol-1-yl)-3,5-difluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 130424525) has the molecular formula C21H19F2N5O2 and a molecular weight of 411.41 g/mol. Its IUPAC name is 1-[4-(benzimidazol-1-yl)-3,5-difluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[4-(benzimidazol-1-yl)-3,5-difluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
PubChem CID130424525
Molecular FormulaC21H19F2N5O2
Molecular Weight411.41 g/mol
Exact Mass411.15
IUPAC Name1-[4-(benzimidazol-1-yl)-3,5-difluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cc(F)c(-n3cnc4ccccc43)c(F)c2)no1
InChIInChI=1S/C21H19F2N5O2/c1-21(2,3)17-10-18(27-30-17)26-20(29)25-12-8-13(22)19(14(23)9-12)28-11-24-15-6-4-5-7-16(15)28/h4-11H,1-3H3,(H2,25,26,27,29)
InChIKeyJLGZPRQYRYZELN-UHFFFAOYSA-N
XLogP5.23
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.41
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzimidazol-1-yl)-3,5-difluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[4-(benzimidazol-1-yl)-3,5-difluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 130424525) is 1-[4-(benzimidazol-1-yl)-3,5-difluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[4-(benzimidazol-1-yl)-3,5-difluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[4-(benzimidazol-1-yl)-3,5-difluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is CC(C)(C)c1cc(NC(=O)Nc2cc(F)c(-n3cnc4ccccc43)c(F)c2)no1.
What is the InChIKey of 1-[4-(benzimidazol-1-yl)-3,5-difluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The InChIKey is JLGZPRQYRYZELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O2/c1-21(2,3)17-10-18(27-30-17)26-20(29)25-12-8-13(22)19(14(23)9-12)28-11-24-15-6-4-5-7-16(15)28/h4-11H,1-3H3,(H2,25,26,27,29).
What are the key properties of 1-[4-(benzimidazol-1-yl)-3,5-difluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
1-[4-(benzimidazol-1-yl)-3,5-difluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 411.41 g/mol, XLogP of 5.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzimidazol-1-yl)-3,5-difluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 130424525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).