1-cyclobutyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione

C17H18N4O2S — CID 166103881

IUPAC1-cyclobutyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(C2CCC2)CCN1Cc1nnc(-c2ccccc2)s1
InChIInChI=1S/C17H18N4O2S/c22-16-17(23)21(13-7-4-8-13)10-9-20(16)11-14-18-19-15(24-14)12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2
InChIKeyDIEFOVJNORKZDL-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.93
Rot. Bonds4

About 1-cyclobutyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione

1-cyclobutyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione (PubChem CID 166103881) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-cyclobutyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-cyclobutyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione
PubChem CID166103881
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name1-cyclobutyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(C2CCC2)CCN1Cc1nnc(-c2ccccc2)s1
InChIInChI=1S/C17H18N4O2S/c22-16-17(23)21(13-7-4-8-13)10-9-20(16)11-14-18-19-15(24-14)12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2
InChIKeyDIEFOVJNORKZDL-UHFFFAOYSA-N
XLogP1.93
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione?
The IUPAC name of 1-cyclobutyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione (CID 166103881) is 1-cyclobutyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-cyclobutyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione?
The canonical SMILES for 1-cyclobutyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione is O=C1C(=O)N(C2CCC2)CCN1Cc1nnc(-c2ccccc2)s1.
What is the InChIKey of 1-cyclobutyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione?
The InChIKey is DIEFOVJNORKZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c22-16-17(23)21(13-7-4-8-13)10-9-20(16)11-14-18-19-15(24-14)12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2.
What are the key properties of 1-cyclobutyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione?
1-cyclobutyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione has a molecular weight of 342.42 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione is sourced from PubChem (CID 166103881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).