5-acetamido-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide

C17H12BrN7O3 — CID 67551917

IUPAC5-acetamido-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide
SMILESCC(=O)Nc1ccc2onc(C(=O)Nc3ccc(Br)cc3-c3nn[nH]n3)c2c1
InChIInChI=1S/C17H12BrN7O3/c1-8(26)19-10-3-5-14-12(7-10)15(23-28-14)17(27)20-13-4-2-9(18)6-11(13)16-21-24-25-22-16/h2-7H,1H3,(H,19,26)(H,20,27)(H,21,22,24,25)
InChIKeyCDQFJWFPWASDBI-UHFFFAOYSA-N
MW442.23 g/mol
LogP2.98
Rot. Bonds4

About 5-acetamido-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide

5-acetamido-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide (PubChem CID 67551917) has the molecular formula C17H12BrN7O3 and a molecular weight of 442.23 g/mol. Its IUPAC name is 5-acetamido-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name5-acetamido-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide
PubChem CID67551917
Molecular FormulaC17H12BrN7O3
Molecular Weight442.23 g/mol
Exact Mass441.02
IUPAC Name5-acetamido-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide
SMILESCC(=O)Nc1ccc2onc(C(=O)Nc3ccc(Br)cc3-c3nn[nH]n3)c2c1
InChIInChI=1S/C17H12BrN7O3/c1-8(26)19-10-3-5-14-12(7-10)15(23-28-14)17(27)20-13-4-2-9(18)6-11(13)16-21-24-25-22-16/h2-7H,1H3,(H,19,26)(H,20,27)(H,21,22,24,25)
InChIKeyCDQFJWFPWASDBI-UHFFFAOYSA-N
XLogP2.98
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.23
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-acetamido-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 5-acetamido-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide (CID 67551917) is 5-acetamido-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 5-acetamido-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 5-acetamido-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide is CC(=O)Nc1ccc2onc(C(=O)Nc3ccc(Br)cc3-c3nn[nH]n3)c2c1.
What is the InChIKey of 5-acetamido-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide?
The InChIKey is CDQFJWFPWASDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN7O3/c1-8(26)19-10-3-5-14-12(7-10)15(23-28-14)17(27)20-13-4-2-9(18)6-11(13)16-21-24-25-22-16/h2-7H,1H3,(H,19,26)(H,20,27)(H,21,22,24,25).
What are the key properties of 5-acetamido-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide?
5-acetamido-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide has a molecular weight of 442.23 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 67551917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).