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

C17H17FN4O2S — CID 166103626

IUPAC1-cyclobutyl-4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(C2CCC2)CCN1Cc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C17H17FN4O2S/c18-12-6-4-11(5-7-12)15-20-19-14(25-15)10-21-8-9-22(13-2-1-3-13)17(24)16(21)23/h4-7,13H,1-3,8-10H2
InChIKeyOBFRECTVCMSOBJ-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.07
Rot. Bonds4

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

1-cyclobutyl-4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione (PubChem CID 166103626) has the molecular formula C17H17FN4O2S and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-cyclobutyl-4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-cyclobutyl-4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione
PubChem CID166103626
Molecular FormulaC17H17FN4O2S
Molecular Weight360.41 g/mol
Exact Mass360.11
IUPAC Name1-cyclobutyl-4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(C2CCC2)CCN1Cc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C17H17FN4O2S/c18-12-6-4-11(5-7-12)15-20-19-14(25-15)10-21-8-9-22(13-2-1-3-13)17(24)16(21)23/h4-7,13H,1-3,8-10H2
InChIKeyOBFRECTVCMSOBJ-UHFFFAOYSA-N
XLogP2.07
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.07
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-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione?
The IUPAC name of 1-cyclobutyl-4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione (CID 166103626) is 1-cyclobutyl-4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-cyclobutyl-4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione?
The canonical SMILES for 1-cyclobutyl-4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione is O=C1C(=O)N(C2CCC2)CCN1Cc1nnc(-c2ccc(F)cc2)s1.
What is the InChIKey of 1-cyclobutyl-4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione?
The InChIKey is OBFRECTVCMSOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2S/c18-12-6-4-11(5-7-12)15-20-19-14(25-15)10-21-8-9-22(13-2-1-3-13)17(24)16(21)23/h4-7,13H,1-3,8-10H2.
What are the key properties of 1-cyclobutyl-4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione?
1-cyclobutyl-4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione has a molecular weight of 360.41 g/mol, XLogP of 2.07, 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-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione is sourced from PubChem (CID 166103626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).