(3S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid

C20H25N3O5 — CID 166598811

IUPAC(3S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid
SMILESCc1noc(C)c1CN1C(=O)CN(CCc2ccccc2)C(=O)[C@@H]1C.O=CO
InChIInChI=1S/C19H23N3O3.CH2O2/c1-13-17(15(3)25-20-13)11-22-14(2)19(24)21(12-18(22)23)10-9-16-7-5-4-6-8-16;2-1-3/h4-8,14H,9-12H2,1-3H3;1H,(H,2,3)/t14-;/m0./s1
InChIKeyMBSTWJAFWMHGOT-UQKRIMTDSA-N
MW387.44 g/mol
LogP1.79
Rot. Bonds5

About (3S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid

(3S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid (PubChem CID 166598811) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is (3S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid.

Molecular Properties

Compound Name(3S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid
PubChem CID166598811
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name(3S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid
SMILESCc1noc(C)c1CN1C(=O)CN(CCc2ccccc2)C(=O)[C@@H]1C.O=CO
InChIInChI=1S/C19H23N3O3.CH2O2/c1-13-17(15(3)25-20-13)11-22-14(2)19(24)21(12-18(22)23)10-9-16-7-5-4-6-8-16;2-1-3/h4-8,14H,9-12H2,1-3H3;1H,(H,2,3)/t14-;/m0./s1
InChIKeyMBSTWJAFWMHGOT-UQKRIMTDSA-N
XLogP1.79
TPSA103.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-[(2,6-difluorophenyl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione
CID 165418043
(3R)-4-(1,4-dioxepan-6-ylmethyl)-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid
CID 166600136
(3R)-3-methyl-1-(2-phenylethyl)-4-(3-phenylpropyl)piperazine-2,5-dione
CID 165419017
(3S)-4-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione
CID 165423143
(3S)-3-methyl-4-(4-methylpent-3-enyl)-1-(2-phenylethyl)piperazine-2,5-dione
CID 165428608
(3S)-3-methyl-4-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-(2-phenylethyl)piperazine-2,5-dione
CID 164691531
(3R)-4-(4-fluorobutyl)-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione
CID 165425719
(3S)-4-(cyclohexylmethyl)-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione
CID 164689037
(3S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(2-phenylethyl)piperazine-2,5-dione
CID 165421262
3-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
CID 56710980
(3R)-1-benzyl-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione
CID 165421787
(3R)-1-benzyl-3-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-2,5-dione
CID 165426572

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid?
The IUPAC name of (3S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid (CID 166598811) is (3S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid.
What is the SMILES notation for (3S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid?
The canonical SMILES for (3S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid is Cc1noc(C)c1CN1C(=O)CN(CCc2ccccc2)C(=O)[C@@H]1C.O=CO.
What is the InChIKey of (3S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid?
The InChIKey is MBSTWJAFWMHGOT-UQKRIMTDSA-N. The full InChI is InChI=1S/C19H23N3O3.CH2O2/c1-13-17(15(3)25-20-13)11-22-14(2)19(24)21(12-18(22)23)10-9-16-7-5-4-6-8-16;2-1-3/h4-8,14H,9-12H2,1-3H3;1H,(H,2,3)/t14-;/m0./s1.
What are the key properties of (3S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid?
(3S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid has a molecular weight of 387.44 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid is sourced from PubChem (CID 166598811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).