(3Z,6R)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]-6-methylsulfanylpiperazine-2,5-dione

C19H24N2O3S — CID 46873168

IUPAC(3Z,6R)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]-6-methylsulfanylpiperazine-2,5-dione
SMILESCS[C@@H]1C(=O)N(C)/C(=C\c2ccc(OCC=C(C)C)cc2)C(=O)N1C
InChIInChI=1S/C19H24N2O3S/c1-13(2)10-11-24-15-8-6-14(7-9-15)12-16-17(22)21(4)19(25-5)18(23)20(16)3/h6-10,12,19H,11H2,1-5H3/b16-12-/t19-/m1/s1
InChIKeyQXYMNBLAEDQYLV-KVVHSQDJSA-N
MW360.48 g/mol
LogP2.99
Rot. Bonds5

About (3Z,6R)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]-6-methylsulfanylpiperazine-2,5-dione

(3Z,6R)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]-6-methylsulfanylpiperazine-2,5-dione (PubChem CID 46873168) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is (3Z,6R)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]-6-methylsulfanylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6R)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]-6-methylsulfanylpiperazine-2,5-dione
PubChem CID46873168
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name(3Z,6R)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]-6-methylsulfanylpiperazine-2,5-dione
SMILESCS[C@@H]1C(=O)N(C)/C(=C\c2ccc(OCC=C(C)C)cc2)C(=O)N1C
InChIInChI=1S/C19H24N2O3S/c1-13(2)10-11-24-15-8-6-14(7-9-15)12-16-17(22)21(4)19(25-5)18(23)20(16)3/h6-10,12,19H,11H2,1-5H3/b16-12-/t19-/m1/s1
InChIKeyQXYMNBLAEDQYLV-KVVHSQDJSA-N
XLogP2.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,6R)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]-6-methylsulfanylpiperazine-2,5-dione?
The IUPAC name of (3Z,6R)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]-6-methylsulfanylpiperazine-2,5-dione (CID 46873168) is (3Z,6R)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]-6-methylsulfanylpiperazine-2,5-dione.
What is the SMILES notation for (3Z,6R)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]-6-methylsulfanylpiperazine-2,5-dione?
The canonical SMILES for (3Z,6R)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]-6-methylsulfanylpiperazine-2,5-dione is CS[C@@H]1C(=O)N(C)/C(=C\c2ccc(OCC=C(C)C)cc2)C(=O)N1C.
What is the InChIKey of (3Z,6R)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]-6-methylsulfanylpiperazine-2,5-dione?
The InChIKey is QXYMNBLAEDQYLV-KVVHSQDJSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-13(2)10-11-24-15-8-6-14(7-9-15)12-16-17(22)21(4)19(25-5)18(23)20(16)3/h6-10,12,19H,11H2,1-5H3/b16-12-/t19-/m1/s1.
What are the key properties of (3Z,6R)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]-6-methylsulfanylpiperazine-2,5-dione?
(3Z,6R)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]-6-methylsulfanylpiperazine-2,5-dione has a molecular weight of 360.48 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6R)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]-6-methylsulfanylpiperazine-2,5-dione is sourced from PubChem (CID 46873168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).