3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one

C18H25F2N5O3 — CID 143999318

IUPAC3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
SMILESCNCC(=O)N1CCN(c2c(F)cc(N3CC(CNC)OC3=O)cc2F)CC1
InChIInChI=1S/C18H25F2N5O3/c1-21-9-13-11-25(18(27)28-13)12-7-14(19)17(15(20)8-12)24-5-3-23(4-6-24)16(26)10-22-2/h7-8,13,21-22H,3-6,9-11H2,1-2H3
InChIKeyJOIIMFSECBWXPB-UHFFFAOYSA-N
MW397.43 g/mol
LogP0.38
Rot. Bonds6

About 3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one

3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one (PubChem CID 143999318) has the molecular formula C18H25F2N5O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
PubChem CID143999318
Molecular FormulaC18H25F2N5O3
Molecular Weight397.43 g/mol
Exact Mass397.19
IUPAC Name3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
SMILESCNCC(=O)N1CCN(c2c(F)cc(N3CC(CNC)OC3=O)cc2F)CC1
InChIInChI=1S/C18H25F2N5O3/c1-21-9-13-11-25(18(27)28-13)12-7-14(19)17(15(20)8-12)24-5-3-23(4-6-24)16(26)10-22-2/h7-8,13,21-22H,3-6,9-11H2,1-2H3
InChIKeyJOIIMFSECBWXPB-UHFFFAOYSA-N
XLogP0.38
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 143999408
[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate
CID 143999526
N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;pyridine-3-carbaldehyde
CID 143999412
N-[[3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide
CID 18619390
(5S)-3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one
CID 59953051
methyl N-[[3-[4-[4-(2-benzamidoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 91614211
methyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 143999626
3-[3-fluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-[(1-methoxyethenylamino)methyl]-1,3-oxazolidin-2-one
CID 143999520
methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-[(2-hydroxyacetyl)amino]acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 58459616
N-[2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydroimidazo[1,2-a]pyrimidine-2-carboxamide
CID 91155133
ethyl N-[[3-[3,5-difluoro-4-[4-[2-(1,2-oxazole-5-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 77428526
N-[[(5S)-3-[4-(4-aminopiperidin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68943046

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one (CID 143999318) is 3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one is CNCC(=O)N1CCN(c2c(F)cc(N3CC(CNC)OC3=O)cc2F)CC1.
What is the InChIKey of 3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one?
The InChIKey is JOIIMFSECBWXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N5O3/c1-21-9-13-11-25(18(27)28-13)12-7-14(19)17(15(20)8-12)24-5-3-23(4-6-24)16(26)10-22-2/h7-8,13,21-22H,3-6,9-11H2,1-2H3.
What are the key properties of 3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one?
3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one has a molecular weight of 397.43 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 143999318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).