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

C21H21Br2N3O2 — CID 19495754

IUPAC[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(3-bromophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(C1CC(c2cccc(Br)c2)=NO1)N1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C21H21Br2N3O2/c22-17-5-1-3-15(11-17)14-25-7-9-26(10-8-25)21(27)20-13-19(24-28-20)16-4-2-6-18(23)12-16/h1-6,11-12,20H,7-10,13-14H2
InChIKeyKHUPCLSZQSLRDK-UHFFFAOYSA-N
MW507.23 g/mol
LogP4.05
Rot. Bonds4

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

[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(3-bromophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19495754) has the molecular formula C21H21Br2N3O2 and a molecular weight of 507.23 g/mol. Its IUPAC name is [3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(3-bromophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(3-bromophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19495754
Molecular FormulaC21H21Br2N3O2
Molecular Weight507.23 g/mol
Exact Mass505.00
IUPAC Name[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(3-bromophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(C1CC(c2cccc(Br)c2)=NO1)N1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C21H21Br2N3O2/c22-17-5-1-3-15(11-17)14-25-7-9-26(10-8-25)21(27)20-13-19(24-28-20)16-4-2-6-18(23)12-16/h1-6,11-12,20H,7-10,13-14H2
InChIKeyKHUPCLSZQSLRDK-UHFFFAOYSA-N
XLogP4.05
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.23
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
[(5S)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 1093681
[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19493432
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 6466812
(5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 973847
[1-[(3-bromophenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 1096603
3-(3-bromophenyl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495661
2-[4-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazin-1-yl]-N-propylacetamide
CID 55669149
[4-(furan-2-carbonyl)piperazin-1-yl]-[(5R)-3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 40503680
[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 3158123
3-(3-bromophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495642
N-(1-benzyl-5-methylpyrazol-3-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495725

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(3-bromophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(3-bromophenyl)methyl]piperazin-1-yl]methanone (CID 19495754) is [3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(3-bromophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(3-bromophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(3-bromophenyl)methyl]piperazin-1-yl]methanone is O=C(C1CC(c2cccc(Br)c2)=NO1)N1CCN(Cc2cccc(Br)c2)CC1.
What is the InChIKey of [3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(3-bromophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is KHUPCLSZQSLRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Br2N3O2/c22-17-5-1-3-15(11-17)14-25-7-9-26(10-8-25)21(27)20-13-19(24-28-20)16-4-2-6-18(23)12-16/h1-6,11-12,20H,7-10,13-14H2.
What are the key properties of [3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(3-bromophenyl)methyl]piperazin-1-yl]methanone?
[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(3-bromophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 507.23 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(3-bromophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19495754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).