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

C21H20N4O3 — CID 122181824

IUPAC1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)no1
InChIInChI=1S/C21H20N4O3/c1-21(2,3)17-12-18(25-28-17)24-20(26)22-14-10-8-13(9-11-14)19-23-15-6-4-5-7-16(15)27-19/h4-12H,1-3H3,(H2,22,24,25,26)
InChIKeyZONAZRSXCPAZRZ-UHFFFAOYSA-N
MW376.42 g/mol
LogP5.42
Rot. Bonds3

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

1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 122181824) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
PubChem CID122181824
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)no1
InChIInChI=1S/C21H20N4O3/c1-21(2,3)17-12-18(25-28-17)24-20(26)22-14-10-8-13(9-11-14)19-23-15-6-4-5-7-16(15)27-19/h4-12H,1-3H3,(H2,22,24,25,26)
InChIKeyZONAZRSXCPAZRZ-UHFFFAOYSA-N
XLogP5.42
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 122181824) is 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)no1.
What is the InChIKey of 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The InChIKey is ZONAZRSXCPAZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-21(2,3)17-12-18(25-28-17)24-20(26)22-14-10-8-13(9-11-14)19-23-15-6-4-5-7-16(15)27-19/h4-12H,1-3H3,(H2,22,24,25,26).
What are the key properties of 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 376.42 g/mol, XLogP of 5.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 122181824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).