N-[4-(3-bromophenoxy)but-2-ynyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C16H15BrN2O3 — CID 90576628

IUPACN-[4-(3-bromophenoxy)but-2-ynyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)NCC#CCOc1cccc(Br)c1
InChIInChI=1S/C16H15BrN2O3/c1-11-15(12(2)22-19-11)16(20)18-8-3-4-9-21-14-7-5-6-13(17)10-14/h5-7,10H,8-9H2,1-2H3,(H,18,20)
InChIKeyCNUQBMKZHJICOK-UHFFFAOYSA-N
MW363.21 g/mol
LogP2.87
Rot. Bonds4

About N-[4-(3-bromophenoxy)but-2-ynyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-[4-(3-bromophenoxy)but-2-ynyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 90576628) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is N-[4-(3-bromophenoxy)but-2-ynyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(3-bromophenoxy)but-2-ynyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID90576628
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC NameN-[4-(3-bromophenoxy)but-2-ynyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)NCC#CCOc1cccc(Br)c1
InChIInChI=1S/C16H15BrN2O3/c1-11-15(12(2)22-19-11)16(20)18-8-3-4-9-21-14-7-5-6-13(17)10-14/h5-7,10H,8-9H2,1-2H3,(H,18,20)
InChIKeyCNUQBMKZHJICOK-UHFFFAOYSA-N
XLogP2.87
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-bromophenoxy)but-2-ynyl]furan-2-carboxamide
CID 90576539
N-[4-(3-bromophenoxy)but-2-ynyl]furan-3-carboxamide
CID 90576631
N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-1-carboxamide
CID 90576497
N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576498
N-[4-(3-bromophenoxy)but-2-ynyl]-3,4-difluorobenzamide
CID 90576480
N-[4-(3-bromophenoxy)but-2-ynyl]-2-(3-methylphenoxy)acetamide
CID 90576515
N-[4-(3-bromophenoxy)but-2-ynyl]-2,4-difluorobenzamide
CID 90576565
N-[4-(3-bromophenoxy)but-2-ynyl]-4-propan-2-yloxybenzamide
CID 90576459
N-[4-(3-bromophenoxy)but-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 90576385
N-[4-(3-bromophenoxy)but-2-ynyl]-3H-benzimidazole-5-carboxamide
CID 90576394
N-[4-(3-bromophenoxy)but-2-ynyl]-2-naphthalen-1-ylacetamide
CID 90576529
N-[4-(3-bromophenoxy)but-2-ynyl]-1H-indole-3-carboxamide
CID 90576568

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 90576628) is N-[4-(3-bromophenoxy)but-2-ynyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-(3-bromophenoxy)but-2-ynyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[4-(3-bromophenoxy)but-2-ynyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)NCC#CCOc1cccc(Br)c1.
What is the InChIKey of N-[4-(3-bromophenoxy)but-2-ynyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is CNUQBMKZHJICOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c1-11-15(12(2)22-19-11)16(20)18-8-3-4-9-21-14-7-5-6-13(17)10-14/h5-7,10H,8-9H2,1-2H3,(H,18,20).
What are the key properties of N-[4-(3-bromophenoxy)but-2-ynyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-[4-(3-bromophenoxy)but-2-ynyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 363.21 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromophenoxy)but-2-ynyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 90576628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).