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

C17H25Cl2N5O2 — CID 119435405

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride
SMILESCC(N)C1CCCCN1C(=O)CCc1nc(-c2ccncc2)no1.Cl.Cl
InChIInChI=1S/C17H23N5O2.2ClH/c1-12(18)14-4-2-3-11-22(14)16(23)6-5-15-20-17(21-24-15)13-7-9-19-10-8-13;;/h7-10,12,14H,2-6,11,18H2,1H3;2*1H
InChIKeyXFARUVWPKINGKV-UHFFFAOYSA-N
MW402.33 g/mol
LogP2.64
Rot. Bonds5

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

1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride (PubChem CID 119435405) has the molecular formula C17H25Cl2N5O2 and a molecular weight of 402.33 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride
PubChem CID119435405
Molecular FormulaC17H25Cl2N5O2
Molecular Weight402.33 g/mol
Exact Mass401.14
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride
SMILESCC(N)C1CCCCN1C(=O)CCc1nc(-c2ccncc2)no1.Cl.Cl
InChIInChI=1S/C17H23N5O2.2ClH/c1-12(18)14-4-2-3-11-22(14)16(23)6-5-15-20-17(21-24-15)13-7-9-19-10-8-13;;/h7-10,12,14H,2-6,11,18H2,1H3;2*1H
InChIKeyXFARUVWPKINGKV-UHFFFAOYSA-N
XLogP2.64
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 119467189
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 119436794
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one
CID 2013100
1-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 55890064
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 46698938
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one
CID 51647210
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 70727121
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one
CID 95764797
1-[2-(aminomethyl)piperidin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 119469217
1-[(2S)-2-methylpyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 95782745
1-[2-(1-aminoethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one;hydrochloride
CID 119435747
1-(2-methylpiperidin-1-yl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 24537574

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride (CID 119435405) is 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride is CC(N)C1CCCCN1C(=O)CCc1nc(-c2ccncc2)no1.Cl.Cl.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride?
The InChIKey is XFARUVWPKINGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2.2ClH/c1-12(18)14-4-2-3-11-22(14)16(23)6-5-15-20-17(21-24-15)13-7-9-19-10-8-13;;/h7-10,12,14H,2-6,11,18H2,1H3;2*1H.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride?
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride has a molecular weight of 402.33 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 119435405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).