1-[4-(1-aminoethyl)piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride

C21H31ClN4O2 — CID 119517934

IUPAC1-[4-(1-aminoethyl)piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
SMILESCC(C)c1ccc(-c2noc(CCC(=O)N3CCC(C(C)N)CC3)n2)cc1.Cl
InChIInChI=1S/C21H30N4O2.ClH/c1-14(2)16-4-6-18(7-5-16)21-23-19(27-24-21)8-9-20(26)25-12-10-17(11-13-25)15(3)22;/h4-7,14-15,17H,8-13,22H2,1-3H3;1H
InChIKeyFRSQZPPFQFYAAT-UHFFFAOYSA-N
MW406.96 g/mol
LogP3.80
Rot. Bonds6

About 1-[4-(1-aminoethyl)piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride

1-[4-(1-aminoethyl)piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride (PubChem CID 119517934) has the molecular formula C21H31ClN4O2 and a molecular weight of 406.96 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
PubChem CID119517934
Molecular FormulaC21H31ClN4O2
Molecular Weight406.96 g/mol
Exact Mass406.21
IUPAC Name1-[4-(1-aminoethyl)piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
SMILESCC(C)c1ccc(-c2noc(CCC(=O)N3CCC(C(C)N)CC3)n2)cc1.Cl
InChIInChI=1S/C21H30N4O2.ClH/c1-14(2)16-4-6-18(7-5-16)21-23-19(27-24-21)8-9-20(26)25-12-10-17(11-13-25)15(3)22;/h4-7,14-15,17H,8-13,22H2,1-3H3;1H
InChIKeyFRSQZPPFQFYAAT-UHFFFAOYSA-N
XLogP3.80
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119410427
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 56511752
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;hydrochloride
CID 119516889
1-[3-(methylamino)piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 119489292
1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 35616188
1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100763513
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55512703
1-[(2S)-2-methylpyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 95782745
N-(2,6-dimethylphenyl)-2-[4-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]acetamide
CID 31113786
ethyl 1-[3-[3-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidine-4-carboxylate
CID 50832292
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 31116300
1-[(3R)-3-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 97085670

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride?
The IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride (CID 119517934) is 1-[4-(1-aminoethyl)piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(1-aminoethyl)piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(1-aminoethyl)piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride is CC(C)c1ccc(-c2noc(CCC(=O)N3CCC(C(C)N)CC3)n2)cc1.Cl.
What is the InChIKey of 1-[4-(1-aminoethyl)piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride?
The InChIKey is FRSQZPPFQFYAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.ClH/c1-14(2)16-4-6-18(7-5-16)21-23-19(27-24-21)8-9-20(26)25-12-10-17(11-13-25)15(3)22;/h4-7,14-15,17H,8-13,22H2,1-3H3;1H.
What are the key properties of 1-[4-(1-aminoethyl)piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride?
1-[4-(1-aminoethyl)piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride has a molecular weight of 406.96 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119517934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).