1-[(2R)-4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoyl]-2-methylpiperazin-1-yl]prop-2-en-1-one

C19H22N4O3 — CID 172889365

IUPAC1-[(2R)-4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2ccc(-c3noc(CC)n3)cc2)C[C@H]1C
InChIInChI=1S/C19H22N4O3/c1-4-16-20-18(21-26-16)14-6-8-15(9-7-14)19(25)22-10-11-23(13(3)12-22)17(24)5-2/h5-9,13H,2,4,10-12H2,1,3H3/t13-/m1/s1
InChIKeyZYFWSCPKNXGMTF-CYBMUJFWSA-N
MW354.41 g/mol
LogP2.16
Rot. Bonds4

About 1-[(2R)-4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoyl]-2-methylpiperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoyl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 172889365) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-[(2R)-4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoyl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID172889365
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name1-[(2R)-4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2ccc(-c3noc(CC)n3)cc2)C[C@H]1C
InChIInChI=1S/C19H22N4O3/c1-4-16-20-18(21-26-16)14-6-8-15(9-7-14)19(25)22-10-11-23(13(3)12-22)17(24)5-2/h5-9,13H,2,4,10-12H2,1,3H3/t13-/m1/s1
InChIKeyZYFWSCPKNXGMTF-CYBMUJFWSA-N
XLogP2.16
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-4-(2,6-dimethoxypyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 172889356
1-[(2R)-4-(2-tert-butylpyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 172889355
cyclohexyl-[4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]methanone
CID 53033549
[4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-morpholin-4-ylmethanone
CID 25219261
[4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 53041905
[(3S)-4-(4-iodobenzoyl)-3-methylpiperazin-1-yl]-(4-iodophenyl)methanone
CID 98089596
[4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 93074923
N-[3-[4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]phenyl]acetamide
CID 53041910
(4-amino-3,3-dimethylpiperidin-1-yl)-[4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;hydrochloride
CID 120814767
[(3S)-3-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 95221984
[(3R)-3-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 95221983
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]propanamide
CID 172888708

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoyl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 172889365) is 1-[(2R)-4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoyl]-2-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoyl]-2-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=O)c2ccc(-c3noc(CC)n3)cc2)C[C@H]1C.
What is the InChIKey of 1-[(2R)-4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is ZYFWSCPKNXGMTF-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-4-16-20-18(21-26-16)14-6-8-15(9-7-14)19(25)22-10-11-23(13(3)12-22)17(24)5-2/h5-9,13H,2,4,10-12H2,1,3H3/t13-/m1/s1.
What are the key properties of 1-[(2R)-4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R)-4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoyl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 354.41 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoyl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172889365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).