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

C21H20FN5O2 — CID 130424469

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-fluorobenzimidazol-1-yl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-n3cnc4cc(F)ccc43)cc2)no1
InChIInChI=1S/C21H20FN5O2/c1-21(2,3)18-11-19(26-29-18)25-20(28)24-14-5-7-15(8-6-14)27-12-23-16-10-13(22)4-9-17(16)27/h4-12H,1-3H3,(H2,24,25,26,28)
InChIKeyXSKXSNMWFFLBAV-UHFFFAOYSA-N
MW393.42 g/mol
LogP5.09
Rot. Bonds3

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

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-fluorobenzimidazol-1-yl)phenyl]urea (PubChem CID 130424469) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-fluorobenzimidazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-fluorobenzimidazol-1-yl)phenyl]urea
PubChem CID130424469
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-fluorobenzimidazol-1-yl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-n3cnc4cc(F)ccc43)cc2)no1
InChIInChI=1S/C21H20FN5O2/c1-21(2,3)18-11-19(26-29-18)25-20(28)24-14-5-7-15(8-6-14)27-12-23-16-10-13(22)4-9-17(16)27/h4-12H,1-3H3,(H2,24,25,26,28)
InChIKeyXSKXSNMWFFLBAV-UHFFFAOYSA-N
XLogP5.09
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.42
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]urea
CID 130424519
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-chloroimidazo[4,5-b]pyridin-3-yl)phenyl]urea
CID 130424606
1-[4-(benzimidazol-1-yl)-3,5-difluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 130424525
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-methoxypurin-7-yl)phenyl]urea
CID 130424483
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2,6-difluorobenzamide
CID 59381141
4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoic acid
CID 59380957
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-phenylurea
CID 2813558
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-prop-1-ynylphenyl)urea
CID 118669274
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(4-hydroxyphenyl)phenyl]urea
CID 150862884
4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-N-phenylbenzamide
CID 46883422
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-ethylbenzamide
CID 11441130
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methylsulfinylphenyl)urea
CID 59380965

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-fluorobenzimidazol-1-yl)phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-fluorobenzimidazol-1-yl)phenyl]urea (CID 130424469) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-fluorobenzimidazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-fluorobenzimidazol-1-yl)phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-fluorobenzimidazol-1-yl)phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3cnc4cc(F)ccc43)cc2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-fluorobenzimidazol-1-yl)phenyl]urea?
The InChIKey is XSKXSNMWFFLBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-21(2,3)18-11-19(26-29-18)25-20(28)24-14-5-7-15(8-6-14)27-12-23-16-10-13(22)4-9-17(16)27/h4-12H,1-3H3,(H2,24,25,26,28).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-fluorobenzimidazol-1-yl)phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-fluorobenzimidazol-1-yl)phenyl]urea has a molecular weight of 393.42 g/mol, XLogP of 5.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-fluorobenzimidazol-1-yl)phenyl]urea is sourced from PubChem (CID 130424469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).