5-(4-bromophenyl)-N-butyl-1,2-oxazole-3-carboxamide

C14H15BrN2O2 — CID 22427396

IUPAC5-(4-bromophenyl)-N-butyl-1,2-oxazole-3-carboxamide
SMILESCCCCNC(=O)c1cc(-c2ccc(Br)cc2)on1
InChIInChI=1S/C14H15BrN2O2/c1-2-3-8-16-14(18)12-9-13(19-17-12)10-4-6-11(15)7-5-10/h4-7,9H,2-3,8H2,1H3,(H,16,18)
InChIKeyNCVAMHDSQAZGFQ-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.63
Rot. Bonds5

About 5-(4-bromophenyl)-N-butyl-1,2-oxazole-3-carboxamide

5-(4-bromophenyl)-N-butyl-1,2-oxazole-3-carboxamide (PubChem CID 22427396) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-butyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-butyl-1,2-oxazole-3-carboxamide
PubChem CID22427396
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name5-(4-bromophenyl)-N-butyl-1,2-oxazole-3-carboxamide
SMILESCCCCNC(=O)c1cc(-c2ccc(Br)cc2)on1
InChIInChI=1S/C14H15BrN2O2/c1-2-3-8-16-14(18)12-9-13(19-17-12)10-4-6-11(15)7-5-10/h4-7,9H,2-3,8H2,1H3,(H,16,18)
InChIKeyNCVAMHDSQAZGFQ-UHFFFAOYSA-N
XLogP3.63
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 3244327
5-(1,3-benzodioxol-5-yl)-N-butyl-1,2-oxazole-3-carboxamide
CID 15994188
5-(1,3-benzodioxol-5-yl)-N-pentyl-1,2-oxazole-3-carboxamide
CID 46087349
5-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide
CID 15994186
5-(3-methoxyphenyl)-N-pentyl-1,2-oxazole-3-carboxamide
CID 110317131
5-(4-chlorophenyl)-N-[2-(ethylamino)ethyl]-1,2-oxazole-3-carboxamide
CID 119507911
5-(4-fluorophenyl)-N-(4-sulfanylbutyl)-1,2-oxazole-3-carboxamide
CID 127025539
N-[3-(chloroamino)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 118906505
methyl 5-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]pentanoate
CID 121255246
N-(2-aminoethyl)-5-(4-tert-butylphenyl)-1,2-oxazole-3-carboxamide
CID 71090833
5-(4-fluorophenyl)-N-(3-propan-2-yloxypropyl)-1,2-oxazole-3-carboxamide
CID 99600147
N-butyl-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide;N-(2-phenylethyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-propyl-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 159899323

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-butyl-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N-butyl-1,2-oxazole-3-carboxamide (CID 22427396) is 5-(4-bromophenyl)-N-butyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N-butyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N-butyl-1,2-oxazole-3-carboxamide is CCCCNC(=O)c1cc(-c2ccc(Br)cc2)on1.
What is the InChIKey of 5-(4-bromophenyl)-N-butyl-1,2-oxazole-3-carboxamide?
The InChIKey is NCVAMHDSQAZGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-2-3-8-16-14(18)12-9-13(19-17-12)10-4-6-11(15)7-5-10/h4-7,9H,2-3,8H2,1H3,(H,16,18).
What are the key properties of 5-(4-bromophenyl)-N-butyl-1,2-oxazole-3-carboxamide?
5-(4-bromophenyl)-N-butyl-1,2-oxazole-3-carboxamide has a molecular weight of 323.19 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-butyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 22427396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).