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

C20H31Cl2N5O2 — CID 119857144

IUPAC(2S)-2-amino-4-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pentan-1-one;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CCN(C(C)c2nc(-c3ccccc3)no2)CC1.Cl.Cl
InChIInChI=1S/C20H29N5O2.2ClH/c1-14(2)13-17(21)20(26)25-11-9-24(10-12-25)15(3)19-22-18(23-27-19)16-7-5-4-6-8-16;;/h4-8,14-15,17H,9-13,21H2,1-3H3;2*1H/t15?,17-;;/m0../s1
InChIKeyWMCTZRLITPXZNM-ROYLLHSSSA-N
MW444.41 g/mol
LogP3.16
Rot. Bonds6

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

(2S)-2-amino-4-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pentan-1-one;dihydrochloride (PubChem CID 119857144) has the molecular formula C20H31Cl2N5O2 and a molecular weight of 444.41 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pentan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pentan-1-one;dihydrochloride
PubChem CID119857144
Molecular FormulaC20H31Cl2N5O2
Molecular Weight444.41 g/mol
Exact Mass443.19
IUPAC Name(2S)-2-amino-4-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pentan-1-one;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CCN(C(C)c2nc(-c3ccccc3)no2)CC1.Cl.Cl
InChIInChI=1S/C20H29N5O2.2ClH/c1-14(2)13-17(21)20(26)25-11-9-24(10-12-25)15(3)19-22-18(23-27-19)16-7-5-4-6-8-16;;/h4-8,14-15,17H,9-13,21H2,1-3H3;2*1H/t15?,17-;;/m0../s1
InChIKeyWMCTZRLITPXZNM-ROYLLHSSSA-N
XLogP3.16
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-2-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one
CID 120503166
2-methyl-3-(methylamino)-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119857124
4-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pentan-1-one
CID 55682874
2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetic acid
CID 119924431
7-amino-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]heptan-1-one
CID 119857095
5-[1-[4-(2-methylpropyl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole
CID 75831255
[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 47012450
2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 55432670
1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907313
4-(methylamino)-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one
CID 119857105
1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 46446075
[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-quinolin-2-ylmethanone
CID 46403273

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pentan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-4-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pentan-1-one;dihydrochloride (CID 119857144) is (2S)-2-amino-4-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pentan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pentan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-4-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pentan-1-one;dihydrochloride is CC(C)C[C@H](N)C(=O)N1CCN(C(C)c2nc(-c3ccccc3)no2)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-4-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pentan-1-one;dihydrochloride?
The InChIKey is WMCTZRLITPXZNM-ROYLLHSSSA-N. The full InChI is InChI=1S/C20H29N5O2.2ClH/c1-14(2)13-17(21)20(26)25-11-9-24(10-12-25)15(3)19-22-18(23-27-19)16-7-5-4-6-8-16;;/h4-8,14-15,17H,9-13,21H2,1-3H3;2*1H/t15?,17-;;/m0../s1.
What are the key properties of (2S)-2-amino-4-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pentan-1-one;dihydrochloride?
(2S)-2-amino-4-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pentan-1-one;dihydrochloride has a molecular weight of 444.41 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pentan-1-one;dihydrochloride is sourced from PubChem (CID 119857144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).