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

C25H29FN6O4 — CID 155544276

IUPACN-[[(5S)-3-[3-fluoro-4-[6-[(E)-(4-propanoylpiperazin-1-yl)iminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCCC(=O)N1CCN(/N=C/c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cn2)CC1
InChIInChI=1S/C25H29FN6O4/c1-3-24(34)30-8-10-31(11-9-30)29-14-19-5-4-18(13-28-19)22-7-6-20(12-23(22)26)32-16-21(36-25(32)35)15-27-17(2)33/h4-7,12-14,21H,3,8-11,15-16H2,1-2H3,(H,27,33)/b29-14+/t21-/m0/s1
InChIKeyGKMSRNIAIIXSHA-RBOCJAQVSA-N
MW496.54 g/mol
LogP2.24
Rot. Bonds7

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

N-[[(5S)-3-[3-fluoro-4-[6-[(E)-(4-propanoylpiperazin-1-yl)iminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 155544276) has the molecular formula C25H29FN6O4 and a molecular weight of 496.54 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[6-[(E)-(4-propanoylpiperazin-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-propanoylpiperazin-1-yl)iminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID155544276
Molecular FormulaC25H29FN6O4
Molecular Weight496.54 g/mol
Exact Mass496.22
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[6-[(E)-(4-propanoylpiperazin-1-yl)iminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCCC(=O)N1CCN(/N=C/c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cn2)CC1
InChIInChI=1S/C25H29FN6O4/c1-3-24(34)30-8-10-31(11-9-30)29-14-19-5-4-18(13-28-19)22-7-6-20(12-23(22)26)32-16-21(36-25(32)35)15-27-17(2)33/h4-7,12-14,21H,3,8-11,15-16H2,1-2H3,(H,27,33)/b29-14+/t21-/m0/s1
InChIKeyGKMSRNIAIIXSHA-RBOCJAQVSA-N
XLogP2.24
TPSA107.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 52.24
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-propanoylpiperazin-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-propanoylpiperazin-1-yl)iminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 155544276) is N-[[(5S)-3-[3-fluoro-4-[6-[(E)-(4-propanoylpiperazin-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-propanoylpiperazin-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-propanoylpiperazin-1-yl)iminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CCC(=O)N1CCN(/N=C/c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cn2)CC1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[6-[(E)-(4-propanoylpiperazin-1-yl)iminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is GKMSRNIAIIXSHA-RBOCJAQVSA-N. The full InChI is InChI=1S/C25H29FN6O4/c1-3-24(34)30-8-10-31(11-9-30)29-14-19-5-4-18(13-28-19)22-7-6-20(12-23(22)26)32-16-21(36-25(32)35)15-27-17(2)33/h4-7,12-14,21H,3,8-11,15-16H2,1-2H3,(H,27,33)/b29-14+/t21-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[6-[(E)-(4-propanoylpiperazin-1-yl)iminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[6-[(E)-(4-propanoylpiperazin-1-yl)iminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 496.54 g/mol, XLogP of 2.24, 7 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-propanoylpiperazin-1-yl)iminomethyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 155544276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).