(E)-1-[(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one

C23H24N4O2 — CID 124975509

IUPAC(E)-1-[(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1noc(C)c1-c1nccnc1C[C@@H]1CCN(C(=O)/C=C/c2ccccc2)C1
InChIInChI=1S/C23H24N4O2/c1-16-22(17(2)29-26-16)23-20(24-11-12-25-23)14-19-10-13-27(15-19)21(28)9-8-18-6-4-3-5-7-18/h3-9,11-12,19H,10,13-15H2,1-2H3/b9-8+/t19-/m0/s1
InChIKeyKYJYZZXYXYBDJP-SGQUHAKNSA-N
MW388.47 g/mol
LogP3.85
Rot. Bonds5

About (E)-1-[(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 124975509) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is (E)-1-[(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID124975509
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name(E)-1-[(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1noc(C)c1-c1nccnc1C[C@@H]1CCN(C(=O)/C=C/c2ccccc2)C1
InChIInChI=1S/C23H24N4O2/c1-16-22(17(2)29-26-16)23-20(24-11-12-25-23)14-19-10-13-27(15-19)21(28)9-8-18-6-4-3-5-7-18/h3-9,11-12,19H,10,13-15H2,1-2H3/b9-8+/t19-/m0/s1
InChIKeyKYJYZZXYXYBDJP-SGQUHAKNSA-N
XLogP3.85
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-[(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one with MolForge

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Related Compounds

1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 110158999
[(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 125023073
1-[(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-3-imidazol-1-ylpropan-1-one
CID 124952346
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 78989359
(E)-1-(3-benzylpyrrolidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 75407724
(E)-1-[(2R)-2-[6-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-2-pyridinyl]morpholin-4-yl]-3-phenylprop-2-en-1-one
CID 125025894
1-[3-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]ethanone
CID 110102218
2-[3-[[1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
CID 110120228
1-(3-aminoazetidin-1-yl)-3-phenylprop-2-en-1-one
CID 77061668
(E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride
CID 71782735
3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76941838
(E)-1-[(2S)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 125007040

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one (CID 124975509) is (E)-1-[(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one is Cc1noc(C)c1-c1nccnc1C[C@@H]1CCN(C(=O)/C=C/c2ccccc2)C1.
What is the InChIKey of (E)-1-[(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is KYJYZZXYXYBDJP-SGQUHAKNSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-16-22(17(2)29-26-16)23-20(24-11-12-25-23)14-19-10-13-27(15-19)21(28)9-8-18-6-4-3-5-7-18/h3-9,11-12,19H,10,13-15H2,1-2H3/b9-8+/t19-/m0/s1.
What are the key properties of (E)-1-[(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 388.47 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 124975509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).