5-(4-bromophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,2-oxazole-3-carboxamide

C19H14BrN3O4 — CID 35576314

IUPAC5-(4-bromophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,2-oxazole-3-carboxamide
SMILESC[C@@H]1Oc2ccc(NC(=O)c3cc(-c4ccc(Br)cc4)on3)cc2NC1=O
InChIInChI=1S/C19H14BrN3O4/c1-10-18(24)22-14-8-13(6-7-16(14)26-10)21-19(25)15-9-17(27-23-15)11-2-4-12(20)5-3-11/h2-10H,1H3,(H,21,25)(H,22,24)/t10-/m0/s1
InChIKeyMMHKYLSNQAAAJT-JTQLQIEISA-N
MW428.24 g/mol
LogP4.08
Rot. Bonds3

About 5-(4-bromophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,2-oxazole-3-carboxamide

5-(4-bromophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,2-oxazole-3-carboxamide (PubChem CID 35576314) has the molecular formula C19H14BrN3O4 and a molecular weight of 428.24 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,2-oxazole-3-carboxamide
PubChem CID35576314
Molecular FormulaC19H14BrN3O4
Molecular Weight428.24 g/mol
Exact Mass427.02
IUPAC Name5-(4-bromophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,2-oxazole-3-carboxamide
SMILESC[C@@H]1Oc2ccc(NC(=O)c3cc(-c4ccc(Br)cc4)on3)cc2NC1=O
InChIInChI=1S/C19H14BrN3O4/c1-10-18(24)22-14-8-13(6-7-16(14)26-10)21-19(25)15-9-17(27-23-15)11-2-4-12(20)5-3-11/h2-10H,1H3,(H,21,25)(H,22,24)/t10-/m0/s1
InChIKeyMMHKYLSNQAAAJT-JTQLQIEISA-N
XLogP4.08
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.24
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 45155060
4-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrrole-2-carboxamide
CID 18129806
5-chloro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)furan-2-carboxamide
CID 46516497
4-bromo-2-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 18090700
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 46524350
1-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyclopentane-1-carboxamide
CID 46541438
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4-phenylbenzamide
CID 9145109
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
N-(4-bromophenyl)-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 17252843
N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 51065384
5-(4-chlorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-3-carboxamide
CID 33125130
5-methyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 9145445

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,2-oxazole-3-carboxamide (CID 35576314) is 5-(4-bromophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,2-oxazole-3-carboxamide is C[C@@H]1Oc2ccc(NC(=O)c3cc(-c4ccc(Br)cc4)on3)cc2NC1=O.
What is the InChIKey of 5-(4-bromophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is MMHKYLSNQAAAJT-JTQLQIEISA-N. The full InChI is InChI=1S/C19H14BrN3O4/c1-10-18(24)22-14-8-13(6-7-16(14)26-10)21-19(25)15-9-17(27-23-15)11-2-4-12(20)5-3-11/h2-10H,1H3,(H,21,25)(H,22,24)/t10-/m0/s1.
What are the key properties of 5-(4-bromophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,2-oxazole-3-carboxamide?
5-(4-bromophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 428.24 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 35576314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).