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

C23H27FN6O3 — CID 155533913

IUPACN-[[(5S)-3-[3-fluoro-4-[6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C)CC4)nc3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H27FN6O3/c1-16(31)25-14-20-15-30(23(32)33-20)19-5-6-21(22(24)11-19)17-3-4-18(26-12-17)13-27-29-9-7-28(2)8-10-29/h3-6,11-13,20H,7-10,14-15H2,1-2H3,(H,25,31)/b27-13+/t20-/m0/s1
InChIKeyBDIYTKHMQUBIBH-ZAHDWXQSSA-N
MW454.51 g/mol
LogP1.93
Rot. Bonds6

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

N-[[(5S)-3-[3-fluoro-4-[6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 155533913) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-[6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID155533913
Molecular FormulaC23H27FN6O3
Molecular Weight454.51 g/mol
Exact Mass454.21
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C)CC4)nc3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H27FN6O3/c1-16(31)25-14-20-15-30(23(32)33-20)19-5-6-21(22(24)11-19)17-3-4-18(26-12-17)13-27-29-9-7-28(2)8-10-29/h3-6,11-13,20H,7-10,14-15H2,1-2H3,(H,25,31)/b27-13+/t20-/m0/s1
InChIKeyBDIYTKHMQUBIBH-ZAHDWXQSSA-N
XLogP1.93
TPSA90.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'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)-(4-methylpiperazin-1-yl)iminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 155533913) is N-[[(5S)-3-[3-fluoro-4-[6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-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)-(4-methylpiperazin-1-yl)iminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C)CC4)nc3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is BDIYTKHMQUBIBH-ZAHDWXQSSA-N. The full InChI is InChI=1S/C23H27FN6O3/c1-16(31)25-14-20-15-30(23(32)33-20)19-5-6-21(22(24)11-19)17-3-4-18(26-12-17)13-27-29-9-7-28(2)8-10-29/h3-6,11-13,20H,7-10,14-15H2,1-2H3,(H,25,31)/b27-13+/t20-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 454.51 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 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)-(4-methylpiperazin-1-yl)iminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 155533913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).