[(5-bromofuran-2-yl)methyl-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)amino] acetate

C18H15BrN2O5 — CID 91102706

IUPAC[(5-bromofuran-2-yl)methyl-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)amino] acetate
SMILESCC(=O)ON(Cc1ccc(Br)o1)C(=O)c1oc(-c2ccccc2)nc1C
InChIInChI=1S/C18H15BrN2O5/c1-11-16(25-17(20-11)13-6-4-3-5-7-13)18(23)21(26-12(2)22)10-14-8-9-15(19)24-14/h3-9H,10H2,1-2H3
InChIKeyHUIFAISUYGZNAK-UHFFFAOYSA-N
MW419.23 g/mol
LogP4.13
Rot. Bonds4

About [(5-bromofuran-2-yl)methyl-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)amino] acetate

[(5-bromofuran-2-yl)methyl-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)amino] acetate (PubChem CID 91102706) has the molecular formula C18H15BrN2O5 and a molecular weight of 419.23 g/mol. Its IUPAC name is [(5-bromofuran-2-yl)methyl-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)amino] acetate.

Molecular Properties

Compound Name[(5-bromofuran-2-yl)methyl-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)amino] acetate
PubChem CID91102706
Molecular FormulaC18H15BrN2O5
Molecular Weight419.23 g/mol
Exact Mass418.02
IUPAC Name[(5-bromofuran-2-yl)methyl-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)amino] acetate
SMILESCC(=O)ON(Cc1ccc(Br)o1)C(=O)c1oc(-c2ccccc2)nc1C
InChIInChI=1S/C18H15BrN2O5/c1-11-16(25-17(20-11)13-6-4-3-5-7-13)18(23)21(26-12(2)22)10-14-8-9-15(19)24-14/h3-9H,10H2,1-2H3
InChIKeyHUIFAISUYGZNAK-UHFFFAOYSA-N
XLogP4.13
TPSA85.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.23
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[[2-(3-Bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-butylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 71450440
2-[4-[[[2-(3-Bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoic acid
CID 71455800
Methyl 4-(4-{[4-(2-furoyl)-1,4-diazepan-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
CID 24816930
Methyl 4-(4-{[4-(2-furoyl)-1-piperazinyl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
CID 28100502
([(4-Methyl-2-phenyl-1,3-oxazol-5-yl)carbonyl]{[5-(2-fluorophenyl)-2-furyl]methyl}amino)acetic acid
CID 59160794
2-[[5-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]furan-2-yl]methyl-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid
CID 143649877
Methyl 2-(3-bromo-2-fluorophenyl)-4-propyl-1,3-oxazole-5-carboxylate
CID 107953403
Methyl 2-(3-bromo-4-fluorophenyl)-4-propyl-1,3-oxazole-5-carboxylate
CID 107953404
Methyl 2-(2-bromo-5-fluorophenyl)-4-propyl-1,3-oxazole-5-carboxylate
CID 114371040
Methyl 2-(2-bromo-3-fluorophenyl)-4-propyl-1,3-oxazole-5-carboxylate
CID 114371093
Methyl 2-(5-bromo-2-fluorophenyl)-4-propyl-1,3-oxazole-5-carboxylate
CID 114371104
Methyl 2-(2-bromo-4-fluorophenyl)-4-propyl-1,3-oxazole-5-carboxylate
CID 114371178

Frequently Asked Questions

What is the IUPAC name of [(5-bromofuran-2-yl)methyl-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)amino] acetate?
The IUPAC name of [(5-bromofuran-2-yl)methyl-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)amino] acetate (CID 91102706) is [(5-bromofuran-2-yl)methyl-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)amino] acetate.
What is the SMILES notation for [(5-bromofuran-2-yl)methyl-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)amino] acetate?
The canonical SMILES for [(5-bromofuran-2-yl)methyl-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)amino] acetate is CC(=O)ON(Cc1ccc(Br)o1)C(=O)c1oc(-c2ccccc2)nc1C.
What is the InChIKey of [(5-bromofuran-2-yl)methyl-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)amino] acetate?
The InChIKey is HUIFAISUYGZNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O5/c1-11-16(25-17(20-11)13-6-4-3-5-7-13)18(23)21(26-12(2)22)10-14-8-9-15(19)24-14/h3-9H,10H2,1-2H3.
What are the key properties of [(5-bromofuran-2-yl)methyl-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)amino] acetate?
[(5-bromofuran-2-yl)methyl-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)amino] acetate has a molecular weight of 419.23 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-bromofuran-2-yl)methyl-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)amino] acetate is sourced from PubChem (CID 91102706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).