3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride

C20H29ClN4O3 — CID 120733188

IUPAC3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride
SMILESCOc1ccccc1C1CNCCN1C(=O)CCc1nc(C(C)(C)C)no1.Cl
InChIInChI=1S/C20H28N4O3.ClH/c1-20(2,3)19-22-17(27-23-19)9-10-18(25)24-12-11-21-13-15(24)14-7-5-6-8-16(14)26-4;/h5-8,15,21H,9-13H2,1-4H3;1H
InChIKeyVBGSLDQJQAQCBU-UHFFFAOYSA-N
MW408.93 g/mol
LogP2.90
Rot. Bonds5

About 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride

3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride (PubChem CID 120733188) has the molecular formula C20H29ClN4O3 and a molecular weight of 408.93 g/mol. Its IUPAC name is 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride
PubChem CID120733188
Molecular FormulaC20H29ClN4O3
Molecular Weight408.93 g/mol
Exact Mass408.19
IUPAC Name3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride
SMILESCOc1ccccc1C1CNCCN1C(=O)CCc1nc(C(C)(C)C)no1.Cl
InChIInChI=1S/C20H28N4O3.ClH/c1-20(2,3)19-22-17(27-23-19)9-10-18(25)24-12-11-21-13-15(24)14-7-5-6-8-16(14)26-4;/h5-8,15,21H,9-13H2,1-4H3;1H
InChIKeyVBGSLDQJQAQCBU-UHFFFAOYSA-N
XLogP2.90
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzoxazol-2-yl)-1-[2-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 120734145
3-(3-methoxy-1,2-oxazol-5-yl)-1-[(2R)-2-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 125008891
1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 120733903
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one
CID 120735949
1-[2-(2-methoxyphenyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride
CID 120733090
3-(4-methoxyphenyl)-1-[2-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 120735115
1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutane-1,4-dione;hydrochloride
CID 120735112
1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 120735113
1-[2-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 120734985
1-[2-(2-methoxyphenyl)piperazin-1-yl]-3-(oxan-4-yl)propan-1-one
CID 120734905
1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one;hydrochloride
CID 120733635
1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 120733673

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride (CID 120733188) is 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride is COc1ccccc1C1CNCCN1C(=O)CCc1nc(C(C)(C)C)no1.Cl.
What is the InChIKey of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride?
The InChIKey is VBGSLDQJQAQCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3.ClH/c1-20(2,3)19-22-17(27-23-19)9-10-18(25)24-12-11-21-13-15(24)14-7-5-6-8-16(14)26-4;/h5-8,15,21H,9-13H2,1-4H3;1H.
What are the key properties of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride?
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride has a molecular weight of 408.93 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 120733188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).