3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;dihydrochloride

C18H24BrCl2N3O2 — CID 120571841

IUPAC3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;dihydrochloride
SMILESCC1NCCN(C(=O)CCc2ncc(-c3ccccc3Br)o2)C1C.Cl.Cl
InChIInChI=1S/C18H22BrN3O2.2ClH/c1-12-13(2)22(10-9-20-12)18(23)8-7-17-21-11-16(24-17)14-5-3-4-6-15(14)19;;/h3-6,11-13,20H,7-10H2,1-2H3;2*1H
InChIKeyPBYSXMJSOYRJFE-UHFFFAOYSA-N
MW465.22 g/mol
LogP4.09
Rot. Bonds4

About 3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;dihydrochloride

3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;dihydrochloride (PubChem CID 120571841) has the molecular formula C18H24BrCl2N3O2 and a molecular weight of 465.22 g/mol. Its IUPAC name is 3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;dihydrochloride
PubChem CID120571841
Molecular FormulaC18H24BrCl2N3O2
Molecular Weight465.22 g/mol
Exact Mass463.04
IUPAC Name3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;dihydrochloride
SMILESCC1NCCN(C(=O)CCc2ncc(-c3ccccc3Br)o2)C1C.Cl.Cl
InChIInChI=1S/C18H22BrN3O2.2ClH/c1-12-13(2)22(10-9-20-12)18(23)8-7-17-21-11-16(24-17)14-5-3-4-6-15(14)19;;/h3-6,11-13,20H,7-10H2,1-2H3;2*1H
InChIKeyPBYSXMJSOYRJFE-UHFFFAOYSA-N
XLogP4.09
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.22
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dimethylpiperazin-1-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
CID 120572312
4-(2-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120572545
1-(3-aminopyrrolidin-1-yl)-3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]propan-1-one
CID 119482722
1-[(3R)-3-aminopiperidin-1-yl]-3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]propan-1-one
CID 124593535
3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]-N-pyrrolidin-3-ylpropanamide
CID 119451068
3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]-N-methyl-N-piperidin-4-ylpropanamide
CID 119442297
3-(2-aminophenyl)-1-(2,3-dimethylpiperazin-1-yl)propan-1-one
CID 122081287
3-(4-bromo-3-methylphenyl)-1-(2,3-dimethylpiperazin-1-yl)propan-1-one
CID 120571442
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120729375
1-[2-(1-aminoethyl)piperidin-1-yl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 119434830
1-[2-(aminomethyl)piperidin-1-yl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 119466551
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119543119

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;dihydrochloride?
The IUPAC name of 3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;dihydrochloride (CID 120571841) is 3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for 3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;dihydrochloride?
The canonical SMILES for 3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;dihydrochloride is CC1NCCN(C(=O)CCc2ncc(-c3ccccc3Br)o2)C1C.Cl.Cl.
What is the InChIKey of 3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;dihydrochloride?
The InChIKey is PBYSXMJSOYRJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O2.2ClH/c1-12-13(2)22(10-9-20-12)18(23)8-7-17-21-11-16(24-17)14-5-3-4-6-15(14)19;;/h3-6,11-13,20H,7-10H2,1-2H3;2*1H.
What are the key properties of 3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;dihydrochloride?
3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;dihydrochloride has a molecular weight of 465.22 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 120571841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).