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

C18H18FN3O2S — CID 166103569

IUPAC1-cyclobutyl-4-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(C2CCC2)CCN1Cc1ncc(-c2ccccc2F)s1
InChIInChI=1S/C18H18FN3O2S/c19-14-7-2-1-6-13(14)15-10-20-16(25-15)11-21-8-9-22(12-4-3-5-12)18(24)17(21)23/h1-2,6-7,10,12H,3-5,8-9,11H2
InChIKeyQNXIDWBVANEOPC-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.67
Rot. Bonds4

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

1-cyclobutyl-4-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazine-2,3-dione (PubChem CID 166103569) has the molecular formula C18H18FN3O2S and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-cyclobutyl-4-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-cyclobutyl-4-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazine-2,3-dione
PubChem CID166103569
Molecular FormulaC18H18FN3O2S
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC Name1-cyclobutyl-4-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(C2CCC2)CCN1Cc1ncc(-c2ccccc2F)s1
InChIInChI=1S/C18H18FN3O2S/c19-14-7-2-1-6-13(14)15-10-20-16(25-15)11-21-8-9-22(12-4-3-5-12)18(24)17(21)23/h1-2,6-7,10,12H,3-5,8-9,11H2
InChIKeyQNXIDWBVANEOPC-UHFFFAOYSA-N
XLogP2.67
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(azepan-1-yl)propyl]-5-phenyl-1,3-thiazole-2-carboxamide
CID 164623440
MED-COV-4280ac29-25
CID 154856891
N-[2-(dimethylamino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-N-methyl-1,3-thiazole-5-carboxamide
CID 56823924
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1,3-thiazol-2-yl)methyl-methylamino]propan-1-one
CID 71912616
US20240246937, Example 425
CID 166103242
US20240246937, Example 19
CID 166103365
US20240246937, Example 78
CID 166103720
US20240246937, Example 79
CID 166103829
1-[4-[(2-Benzyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 169452748
5-ethyl-N-[(4-fluorophenyl)methyl]-1,3-thiazole-2-carboxamide
CID 132345586
1-[2-[(4-Fluorophenyl)methyl]piperidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 53626201
1-[(2R)-2-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 95353258

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-4-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazine-2,3-dione?
The IUPAC name of 1-cyclobutyl-4-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazine-2,3-dione (CID 166103569) is 1-cyclobutyl-4-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-cyclobutyl-4-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazine-2,3-dione?
The canonical SMILES for 1-cyclobutyl-4-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazine-2,3-dione is O=C1C(=O)N(C2CCC2)CCN1Cc1ncc(-c2ccccc2F)s1.
What is the InChIKey of 1-cyclobutyl-4-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazine-2,3-dione?
The InChIKey is QNXIDWBVANEOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S/c19-14-7-2-1-6-13(14)15-10-20-16(25-15)11-21-8-9-22(12-4-3-5-12)18(24)17(21)23/h1-2,6-7,10,12H,3-5,8-9,11H2.
What are the key properties of 1-cyclobutyl-4-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazine-2,3-dione?
1-cyclobutyl-4-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazine-2,3-dione has a molecular weight of 359.43 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-4-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazine-2,3-dione is sourced from PubChem (CID 166103569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).