5-amino-2-(3-bromophenyl)-1,3-benzoxazole-7-carboxamide

C14H10BrN3O2 — CID 95911730

IUPAC5-amino-2-(3-bromophenyl)-1,3-benzoxazole-7-carboxamide
SMILESNC(=O)c1cc(N)cc2nc(-c3cccc(Br)c3)oc12
InChIInChI=1S/C14H10BrN3O2/c15-8-3-1-2-7(4-8)14-18-11-6-9(16)5-10(13(17)19)12(11)20-14/h1-6H,16H2,(H2,17,19)
InChIKeyVNCAPGZGAGHSKF-UHFFFAOYSA-N
MW332.16 g/mol
LogP2.94
Rot. Bonds2

About 5-amino-2-(3-bromophenyl)-1,3-benzoxazole-7-carboxamide

5-amino-2-(3-bromophenyl)-1,3-benzoxazole-7-carboxamide (PubChem CID 95911730) has the molecular formula C14H10BrN3O2 and a molecular weight of 332.16 g/mol. Its IUPAC name is 5-amino-2-(3-bromophenyl)-1,3-benzoxazole-7-carboxamide.

Molecular Properties

Compound Name5-amino-2-(3-bromophenyl)-1,3-benzoxazole-7-carboxamide
PubChem CID95911730
Molecular FormulaC14H10BrN3O2
Molecular Weight332.16 g/mol
Exact Mass331.00
IUPAC Name5-amino-2-(3-bromophenyl)-1,3-benzoxazole-7-carboxamide
SMILESNC(=O)c1cc(N)cc2nc(-c3cccc(Br)c3)oc12
InChIInChI=1S/C14H10BrN3O2/c15-8-3-1-2-7(4-8)14-18-11-6-9(16)5-10(13(17)19)12(11)20-14/h1-6H,16H2,(H2,17,19)
InChIKeyVNCAPGZGAGHSKF-UHFFFAOYSA-N
XLogP2.94
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-amino-2-(3-bromophenyl)-1,3-benzoxazole-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-amino-2-(3-fluorophenyl)-1,3-benzoxazol-7-yl]ethanone
CID 94979202
3-(6-bromo-1,3-benzoxazol-2-yl)benzamide
CID 23025706
2-(3-bromo-5-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid
CID 107944004
7-chloro-2-(3-chlorophenyl)-1,3-benzoxazol-5-amine
CID 94980359
3-(7-bromo-1,3-benzoxazol-2-yl)aniline
CID 79017519
2-(3-piperidin-4-ylphenyl)-1,3-benzoxazole-7-carboxamide
CID 66621388
7-ethyl-2-(3-iodophenyl)-1,3-benzoxazol-5-amine
CID 91673439
5-bromo-2-(3-methylphenyl)-1,3-benzoxazol-7-amine
CID 82095595
3-(6-amino-1,3-benzoxazol-2-yl)benzamide
CID 95911825
2-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-1-(diaminomethylidene)guanidine
CID 168602329
1-[5-amino-2-(2-fluorophenyl)-1,3-benzoxazol-7-yl]ethanone
CID 94979203
2-[4-(1H-pyrazol-5-yl)phenyl]-1,3-benzoxazole-7-carboxamide
CID 46847384

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-bromophenyl)-1,3-benzoxazole-7-carboxamide?
The IUPAC name of 5-amino-2-(3-bromophenyl)-1,3-benzoxazole-7-carboxamide (CID 95911730) is 5-amino-2-(3-bromophenyl)-1,3-benzoxazole-7-carboxamide.
What is the SMILES notation for 5-amino-2-(3-bromophenyl)-1,3-benzoxazole-7-carboxamide?
The canonical SMILES for 5-amino-2-(3-bromophenyl)-1,3-benzoxazole-7-carboxamide is NC(=O)c1cc(N)cc2nc(-c3cccc(Br)c3)oc12.
What is the InChIKey of 5-amino-2-(3-bromophenyl)-1,3-benzoxazole-7-carboxamide?
The InChIKey is VNCAPGZGAGHSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2/c15-8-3-1-2-7(4-8)14-18-11-6-9(16)5-10(13(17)19)12(11)20-14/h1-6H,16H2,(H2,17,19).
What are the key properties of 5-amino-2-(3-bromophenyl)-1,3-benzoxazole-7-carboxamide?
5-amino-2-(3-bromophenyl)-1,3-benzoxazole-7-carboxamide has a molecular weight of 332.16 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-bromophenyl)-1,3-benzoxazole-7-carboxamide is sourced from PubChem (CID 95911730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).