(2S)-2-amino-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride

C20H31Cl2N5O3 — CID 119839905

IUPAC(2S)-2-amino-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride
SMILESCOc1ccc(-c2noc(CN3CCN(C(=O)[C@@H](N)CC(C)C)CC3)n2)cc1.Cl.Cl
InChIInChI=1S/C20H29N5O3.2ClH/c1-14(2)12-17(21)20(26)25-10-8-24(9-11-25)13-18-22-19(23-28-18)15-4-6-16(27-3)7-5-15;;/h4-7,14,17H,8-13,21H2,1-3H3;2*1H/t17-;;/m0../s1
InChIKeyFQEIKMNZNBMKPK-RMRYJAPISA-N
MW460.41 g/mol
LogP2.61
Rot. Bonds7

About (2S)-2-amino-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride

(2S)-2-amino-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride (PubChem CID 119839905) has the molecular formula C20H31Cl2N5O3 and a molecular weight of 460.41 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride
PubChem CID119839905
Molecular FormulaC20H31Cl2N5O3
Molecular Weight460.41 g/mol
Exact Mass459.18
IUPAC Name(2S)-2-amino-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride
SMILESCOc1ccc(-c2noc(CN3CCN(C(=O)[C@@H](N)CC(C)C)CC3)n2)cc1.Cl.Cl
InChIInChI=1S/C20H29N5O3.2ClH/c1-14(2)12-17(21)20(26)25-10-8-24(9-11-25)13-18-22-19(23-28-18)15-4-6-16(27-3)7-5-15;;/h4-7,14,17H,8-13,21H2,1-3H3;2*1H/t17-;;/m0../s1
InChIKeyFQEIKMNZNBMKPK-RMRYJAPISA-N
XLogP2.61
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-amino-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-methylpentan-1-one
CID 119839906
1-[4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 55572686
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 17481191
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-phenylmethoxypropan-1-one
CID 55652028
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butan-1-one
CID 39686604
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 30462007
[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 26113719
(1R)-1-[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-3-methylbutan-1-ol
CID 25456411
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 30461958
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 957363
(2S)-2-(4-fluorophenoxy)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 25488740
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 46412874

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride (CID 119839905) is (2S)-2-amino-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride is COc1ccc(-c2noc(CN3CCN(C(=O)[C@@H](N)CC(C)C)CC3)n2)cc1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride?
The InChIKey is FQEIKMNZNBMKPK-RMRYJAPISA-N. The full InChI is InChI=1S/C20H29N5O3.2ClH/c1-14(2)12-17(21)20(26)25-10-8-24(9-11-25)13-18-22-19(23-28-18)15-4-6-16(27-3)7-5-15;;/h4-7,14,17H,8-13,21H2,1-3H3;2*1H/t17-;;/m0../s1.
What are the key properties of (2S)-2-amino-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride?
(2S)-2-amino-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride has a molecular weight of 460.41 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride is sourced from PubChem (CID 119839905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).