1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-bromophenyl)urea

C20H15BrN4O2 — CID 11373591

IUPAC1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-bromophenyl)urea
SMILESNc1noc2cccc(-c3ccc(NC(=O)Nc4cccc(Br)c4)cc3)c12
InChIInChI=1S/C20H15BrN4O2/c21-13-3-1-4-15(11-13)24-20(26)23-14-9-7-12(8-10-14)16-5-2-6-17-18(16)19(22)25-27-17/h1-11H,(H2,22,25)(H2,23,24,26)
InChIKeyZJRFZMRNTYZEFF-UHFFFAOYSA-N
MW423.27 g/mol
LogP5.48
Rot. Bonds3

About 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-bromophenyl)urea

1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-bromophenyl)urea (PubChem CID 11373591) has the molecular formula C20H15BrN4O2 and a molecular weight of 423.27 g/mol. Its IUPAC name is 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-bromophenyl)urea.

Molecular Properties

Compound Name1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-bromophenyl)urea
PubChem CID11373591
Molecular FormulaC20H15BrN4O2
Molecular Weight423.27 g/mol
Exact Mass422.04
IUPAC Name1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-bromophenyl)urea
SMILESNc1noc2cccc(-c3ccc(NC(=O)Nc4cccc(Br)c4)cc3)c12
InChIInChI=1S/C20H15BrN4O2/c21-13-3-1-4-15(11-13)24-20(26)23-14-9-7-12(8-10-14)16-5-2-6-17-18(16)19(22)25-27-17/h1-11H,(H2,22,25)(H2,23,24,26)
InChIKeyZJRFZMRNTYZEFF-UHFFFAOYSA-N
XLogP5.48
TPSA93.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.27
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-bromophenyl)urea?
The IUPAC name of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-bromophenyl)urea (CID 11373591) is 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-bromophenyl)urea.
What is the SMILES notation for 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-bromophenyl)urea?
The canonical SMILES for 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-bromophenyl)urea is Nc1noc2cccc(-c3ccc(NC(=O)Nc4cccc(Br)c4)cc3)c12.
What is the InChIKey of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-bromophenyl)urea?
The InChIKey is ZJRFZMRNTYZEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O2/c21-13-3-1-4-15(11-13)24-20(26)23-14-9-7-12(8-10-14)16-5-2-6-17-18(16)19(22)25-27-17/h1-11H,(H2,22,25)(H2,23,24,26).
What are the key properties of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-bromophenyl)urea?
1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-bromophenyl)urea has a molecular weight of 423.27 g/mol, XLogP of 5.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3-bromophenyl)urea is sourced from PubChem (CID 11373591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).