N-[[(5S)-3-[3-fluoro-4-[6-[(E)-piperazin-1-yliminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C22H25FN6O3 — CID 155529498

IUPACN-[[(5S)-3-[3-fluoro-4-[6-[(E)-piperazin-1-yliminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCNCC4)nc3)c(F)c2)C(=O)O1
InChIInChI=1S/C22H25FN6O3/c1-15(30)25-13-19-14-29(22(31)32-19)18-4-5-20(21(23)10-18)16-2-3-17(26-11-16)12-27-28-8-6-24-7-9-28/h2-5,10-12,19,24H,6-9,13-14H2,1H3,(H,25,30)/b27-12+/t19-/m0/s1
InChIKeyJYGHIEWJRVYQAY-IPWRAFNYSA-N
MW440.48 g/mol
LogP1.59
Rot. Bonds6

About N-[[(5S)-3-[3-fluoro-4-[6-[(E)-piperazin-1-yliminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[3-fluoro-4-[6-[(E)-piperazin-1-yliminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 155529498) has the molecular formula C22H25FN6O3 and a molecular weight of 440.48 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[6-[(E)-piperazin-1-yliminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-[6-[(E)-piperazin-1-yliminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID155529498
Molecular FormulaC22H25FN6O3
Molecular Weight440.48 g/mol
Exact Mass440.20
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[6-[(E)-piperazin-1-yliminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCNCC4)nc3)c(F)c2)C(=O)O1
InChIInChI=1S/C22H25FN6O3/c1-15(30)25-13-19-14-29(22(31)32-19)18-4-5-20(21(23)10-18)16-2-3-17(26-11-16)12-27-28-8-6-24-7-9-28/h2-5,10-12,19,24H,6-9,13-14H2,1H3,(H,25,30)/b27-12+/t19-/m0/s1
InChIKeyJYGHIEWJRVYQAY-IPWRAFNYSA-N
XLogP1.59
TPSA99.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[6-[(E)-piperazin-1-yliminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[6-[(E)-piperazin-1-yliminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 155529498) is N-[[(5S)-3-[3-fluoro-4-[6-[(E)-piperazin-1-yliminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[6-[(E)-piperazin-1-yliminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[6-[(E)-piperazin-1-yliminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCNCC4)nc3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[6-[(E)-piperazin-1-yliminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is JYGHIEWJRVYQAY-IPWRAFNYSA-N. The full InChI is InChI=1S/C22H25FN6O3/c1-15(30)25-13-19-14-29(22(31)32-19)18-4-5-20(21(23)10-18)16-2-3-17(26-11-16)12-27-28-8-6-24-7-9-28/h2-5,10-12,19,24H,6-9,13-14H2,1H3,(H,25,30)/b27-12+/t19-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[6-[(E)-piperazin-1-yliminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[6-[(E)-piperazin-1-yliminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 440.48 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-[6-[(E)-piperazin-1-yliminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 155529498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).