5-(aminomethyl)-3-[3-fluoro-4-[4-(2-methylsulfinylacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one

C17H23FN4O4S — CID 59975096

IUPAC5-(aminomethyl)-3-[3-fluoro-4-[4-(2-methylsulfinylacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one
SMILESCS(=O)CC(=O)N1CCN(c2ccc(N3CC(CN)OC3=O)cc2F)CC1
InChIInChI=1S/C17H23FN4O4S/c1-27(25)11-16(23)21-6-4-20(5-7-21)15-3-2-12(8-14(15)18)22-10-13(9-19)26-17(22)24/h2-3,8,13H,4-7,9-11,19H2,1H3
InChIKeyRDXNXIJXMATKHH-UHFFFAOYSA-N
MW398.46 g/mol
LogP0.14
Rot. Bonds5

About 5-(aminomethyl)-3-[3-fluoro-4-[4-(2-methylsulfinylacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one

5-(aminomethyl)-3-[3-fluoro-4-[4-(2-methylsulfinylacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 59975096) has the molecular formula C17H23FN4O4S and a molecular weight of 398.46 g/mol. Its IUPAC name is 5-(aminomethyl)-3-[3-fluoro-4-[4-(2-methylsulfinylacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-(aminomethyl)-3-[3-fluoro-4-[4-(2-methylsulfinylacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one
PubChem CID59975096
Molecular FormulaC17H23FN4O4S
Molecular Weight398.46 g/mol
Exact Mass398.14
IUPAC Name5-(aminomethyl)-3-[3-fluoro-4-[4-(2-methylsulfinylacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one
SMILESCS(=O)CC(=O)N1CCN(c2ccc(N3CC(CN)OC3=O)cc2F)CC1
InChIInChI=1S/C17H23FN4O4S/c1-27(25)11-16(23)21-6-4-20(5-7-21)15-3-2-12(8-14(15)18)22-10-13(9-19)26-17(22)24/h2-3,8,13H,4-7,9-11,19H2,1H3
InChIKeyRDXNXIJXMATKHH-UHFFFAOYSA-N
XLogP0.14
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 5-(aminomethyl)-3-[3-fluoro-4-[4-(2-methylsulfinylacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 90728962
5-(aminomethyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 68676117
2-[[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-ium-1-ylidene]-methyl-λ4-sulfanyl]acetic acid
CID 59108844
5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 22509418
(5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-(2-hydroxyacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 89072837
(5S)-5-(aminomethyl)-3-[3-fluoro-4-[4-(2-hydroxy-3-methoxypropanoyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-[4-(2-hydroxy-3-methoxypropanoyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 91137485
(5S)-5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;formaldehyde
CID 91132691
2-amino-N-[[(5S)-3-[3-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10251711
N-[[3-[4-[4-(2-aminosulfanylacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 87832819
(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;hydrochloride
CID 159506211
2-[1-[4-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperidin-4-ylidene]propanenitrile
CID 69315436
(5S)-5-(aminomethyl)-3-[3-fluoro-4-[(1R,5S)-6-methyl-7-oxo-3-azabicyclo[3.1.1]heptan-3-yl]phenyl]-1,3-oxazolidin-2-one
CID 11002118

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-[3-fluoro-4-[4-(2-methylsulfinylacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-(aminomethyl)-3-[3-fluoro-4-[4-(2-methylsulfinylacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one (CID 59975096) is 5-(aminomethyl)-3-[3-fluoro-4-[4-(2-methylsulfinylacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-(aminomethyl)-3-[3-fluoro-4-[4-(2-methylsulfinylacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-(aminomethyl)-3-[3-fluoro-4-[4-(2-methylsulfinylacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one is CS(=O)CC(=O)N1CCN(c2ccc(N3CC(CN)OC3=O)cc2F)CC1.
What is the InChIKey of 5-(aminomethyl)-3-[3-fluoro-4-[4-(2-methylsulfinylacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one?
The InChIKey is RDXNXIJXMATKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O4S/c1-27(25)11-16(23)21-6-4-20(5-7-21)15-3-2-12(8-14(15)18)22-10-13(9-19)26-17(22)24/h2-3,8,13H,4-7,9-11,19H2,1H3.
What are the key properties of 5-(aminomethyl)-3-[3-fluoro-4-[4-(2-methylsulfinylacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one?
5-(aminomethyl)-3-[3-fluoro-4-[4-(2-methylsulfinylacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 398.46 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-[3-fluoro-4-[4-(2-methylsulfinylacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 59975096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).