[(5S)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone

C19H18BrN3O4 — CID 1093681

IUPAC[(5S)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccco1)N1CCN(C(=O)[C@@H]2CC(c3cccc(Br)c3)=NO2)CC1
InChIInChI=1S/C19H18BrN3O4/c20-14-4-1-3-13(11-14)15-12-17(27-21-15)19(25)23-8-6-22(7-9-23)18(24)16-5-2-10-26-16/h1-5,10-11,17H,6-9,12H2/t17-/m0/s1
InChIKeyWACIKHRNXPQATL-KRWDZBQOSA-N
MW432.27 g/mol
LogP2.52
Rot. Bonds3

About [(5S)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone

[(5S)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone (PubChem CID 1093681) has the molecular formula C19H18BrN3O4 and a molecular weight of 432.27 g/mol. Its IUPAC name is [(5S)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(5S)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
PubChem CID1093681
Molecular FormulaC19H18BrN3O4
Molecular Weight432.27 g/mol
Exact Mass431.05
IUPAC Name[(5S)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccco1)N1CCN(C(=O)[C@@H]2CC(c3cccc(Br)c3)=NO2)CC1
InChIInChI=1S/C19H18BrN3O4/c20-14-4-1-3-13(11-14)15-12-17(27-21-15)19(25)23-8-6-22(7-9-23)18(24)16-5-2-10-26-16/h1-5,10-11,17H,6-9,12H2/t17-/m0/s1
InChIKeyWACIKHRNXPQATL-KRWDZBQOSA-N
XLogP2.52
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 1093680
[4-(furan-2-carbonyl)piperazin-1-yl]-[(5R)-3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 40503680
[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(3-bromophenyl)methyl]piperazin-1-yl]methanone
CID 19495754
(5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 973847
(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 45222468
[(5R)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 26325624
[4-[(3-bromophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 4742822
[3-(3-bromophenyl)piperidin-1-yl]-(furan-2-yl)methanone
CID 84609797
[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 94808896
[2-[(3-bromophenyl)methoxy]phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 38909487
[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 3433092
1-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxamide
CID 129367099

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of [(5S)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone (CID 1093681) is [(5S)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(5S)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [(5S)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone is O=C(c1ccco1)N1CCN(C(=O)[C@@H]2CC(c3cccc(Br)c3)=NO2)CC1.
What is the InChIKey of [(5S)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone?
The InChIKey is WACIKHRNXPQATL-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18BrN3O4/c20-14-4-1-3-13(11-14)15-12-17(27-21-15)19(25)23-8-6-22(7-9-23)18(24)16-5-2-10-26-16/h1-5,10-11,17H,6-9,12H2/t17-/m0/s1.
What are the key properties of [(5S)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone?
[(5S)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone has a molecular weight of 432.27 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 1093681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).