3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride

C15H20BrClN4O2S — CID 120571495

IUPAC3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride
SMILESCC1NCCN(C(=O)CCc2nc(-c3cc(Br)cs3)no2)C1C.Cl
InChIInChI=1S/C15H19BrN4O2S.ClH/c1-9-10(2)20(6-5-17-9)14(21)4-3-13-18-15(19-22-13)12-7-11(16)8-23-12;/h7-10,17H,3-6H2,1-2H3;1H
InChIKeyCJIGNXVLBUKKIG-UHFFFAOYSA-N
MW435.78 g/mol
LogP3.12
Rot. Bonds4

About 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride

3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride (PubChem CID 120571495) has the molecular formula C15H20BrClN4O2S and a molecular weight of 435.78 g/mol. Its IUPAC name is 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride
PubChem CID120571495
Molecular FormulaC15H20BrClN4O2S
Molecular Weight435.78 g/mol
Exact Mass434.02
IUPAC Name3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride
SMILESCC1NCCN(C(=O)CCc2nc(-c3cc(Br)cs3)no2)C1C.Cl
InChIInChI=1S/C15H19BrN4O2S.ClH/c1-9-10(2)20(6-5-17-9)14(21)4-3-13-18-15(19-22-13)12-7-11(16)8-23-12;/h7-10,17H,3-6H2,1-2H3;1H
InChIKeyCJIGNXVLBUKKIG-UHFFFAOYSA-N
XLogP3.12
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.78
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone
CID 120570853
3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119550213
3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-(3-methylpiperidin-4-yl)propanamide;hydrochloride
CID 120554519
1-(2,3-dimethylpiperazin-1-yl)-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 120572504
N-[1-[5-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide;hydrochloride
CID 120571096
1-[5-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120862931
3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119429759
3-(4-bromo-3-methylphenyl)-1-(2,3-dimethylpiperazin-1-yl)propan-1-one
CID 120571442
3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)propanamide
CID 110902845
3-[3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]propanoic acid
CID 119232403
N-(1-aminopropan-2-yl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride
CID 119581548
1-(2,3-dimethylpiperazin-1-yl)-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 120571813

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride (CID 120571495) is 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride is CC1NCCN(C(=O)CCc2nc(-c3cc(Br)cs3)no2)C1C.Cl.
What is the InChIKey of 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride?
The InChIKey is CJIGNXVLBUKKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O2S.ClH/c1-9-10(2)20(6-5-17-9)14(21)4-3-13-18-15(19-22-13)12-7-11(16)8-23-12;/h7-10,17H,3-6H2,1-2H3;1H.
What are the key properties of 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride?
3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride has a molecular weight of 435.78 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 120571495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).