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

C18H18FN3O2S — CID 166103720

IUPAC1-cyclobutyl-4-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(C2CCC2)CCN1Cc1cnc(-c2ccccc2F)s1
InChIInChI=1S/C18H18FN3O2S/c19-15-7-2-1-6-14(15)16-20-10-13(25-16)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
InChIKeyFUOWBWFVIRAWGZ-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.67
Rot. Bonds4

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

1-cyclobutyl-4-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperazine-2,3-dione (PubChem CID 166103720) has the molecular formula C18H18FN3O2S and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-cyclobutyl-4-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-cyclobutyl-4-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperazine-2,3-dione
PubChem CID166103720
Molecular FormulaC18H18FN3O2S
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC Name1-cyclobutyl-4-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(C2CCC2)CCN1Cc1cnc(-c2ccccc2F)s1
InChIInChI=1S/C18H18FN3O2S/c19-15-7-2-1-6-14(15)16-20-10-13(25-16)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
InChIKeyFUOWBWFVIRAWGZ-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-[4-methyl-1-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]piperidin-4-yl]acetamide
CID 134804929
N-[1-[[2-(3-fluorophenyl)-1,3-thiazol-5-yl]methyl]-4-methylpiperidin-4-yl]acetamide
CID 134809825
2-phenyl-N-(3-piperidin-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 164619567
N-[3-(4-fluoropiperidin-1-yl)propyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 164622279
1-[(2-ethoxy-1,3-thiazol-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methylpiperidin-4-amine
CID 118190293
MED-COV-4280ac29-25
CID 154856891
2-(2-fluorophenyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide
CID 53537610
N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide
CID 53537971
2-[1-[2-(2-Fluorophenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]acetamide
CID 56819941
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

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-4-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperazine-2,3-dione?
The IUPAC name of 1-cyclobutyl-4-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperazine-2,3-dione (CID 166103720) is 1-cyclobutyl-4-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-cyclobutyl-4-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperazine-2,3-dione?
The canonical SMILES for 1-cyclobutyl-4-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperazine-2,3-dione is O=C1C(=O)N(C2CCC2)CCN1Cc1cnc(-c2ccccc2F)s1.
What is the InChIKey of 1-cyclobutyl-4-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperazine-2,3-dione?
The InChIKey is FUOWBWFVIRAWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S/c19-15-7-2-1-6-14(15)16-20-10-13(25-16)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-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperazine-2,3-dione?
1-cyclobutyl-4-[[2-(2-fluorophenyl)-1,3-thiazol-5-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-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperazine-2,3-dione is sourced from PubChem (CID 166103720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).