N-[[(5S)-3-[3-fluoro-4-[4-[[(methylideneamino)-[(Z)-pent-4-en-2-ylideneamino]amino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C25H28FN5O3 — CID 145082316

IUPACN-[[(5S)-3-[3-fluoro-4-[4-[[(methylideneamino)-[(Z)-pent-4-en-2-ylideneamino]amino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESC=CC/C(C)=N\N(Cc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cc1)N=C
InChIInChI=1S/C25H28FN5O3/c1-5-6-17(2)29-31(27-4)15-19-7-9-20(10-8-19)23-12-11-21(13-24(23)26)30-16-22(34-25(30)33)14-28-18(3)32/h5,7-13,22H,1,4,6,14-16H2,2-3H3,(H,28,32)/b29-17-/t22-/m0/s1
InChIKeyVOSNFOHHLOXQIH-KIKHOGTISA-N
MW465.53 g/mol
LogP4.32
Rot. Bonds10

About N-[[(5S)-3-[3-fluoro-4-[4-[[(methylideneamino)-[(Z)-pent-4-en-2-ylideneamino]amino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[3-fluoro-4-[4-[[(methylideneamino)-[(Z)-pent-4-en-2-ylideneamino]amino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 145082316) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[4-[[(methylideneamino)-[(Z)-pent-4-en-2-ylideneamino]amino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-[4-[[(methylideneamino)-[(Z)-pent-4-en-2-ylideneamino]amino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID145082316
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[4-[[(methylideneamino)-[(Z)-pent-4-en-2-ylideneamino]amino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESC=CC/C(C)=N\N(Cc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cc1)N=C
InChIInChI=1S/C25H28FN5O3/c1-5-6-17(2)29-31(27-4)15-19-7-9-20(10-8-19)23-12-11-21(13-24(23)26)30-16-22(34-25(30)33)14-28-18(3)32/h5,7-13,22H,1,4,6,14-16H2,2-3H3,(H,28,32)/b29-17-/t22-/m0/s1
InChIKeyVOSNFOHHLOXQIH-KIKHOGTISA-N
XLogP4.32
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl-methylamino]acetamide
CID 11407714
N-[[(5S)-3-[3-fluoro-4-[4-[[2-fluoroethyl(hydroxy)amino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11704439
N-[[(5S)-3-[4-[4-[[bis[(E)-3-bromoprop-2-enyl]amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11606808
N-[[3-[3-fluoro-4-[4-(hydroxyiminomethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 173196227
N-[[3-[4-[4-[2-[benzyl(methyl)amino]ethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 145082341
N-[[(5S)-3-[4-[4-[[[6-chloro-5-(methylideneamino)pyrimidin-4-yl]-methylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 146245127
strontium;N-[[(5S)-3-[3-fluoro-4-(4-methanidylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;hydride
CID 173478166
N-[[3-[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22274293
[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinyl iodide
CID 143007056
N-[[3-[3-fluoro-4-[4-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 71294897
N-[[3-(3-fluoro-4-pyridin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10381901
N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoro-2-oxopropyl)-methylboronamidic acid
CID 58721922

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[[(methylideneamino)-[(Z)-pent-4-en-2-ylideneamino]amino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[[(methylideneamino)-[(Z)-pent-4-en-2-ylideneamino]amino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 145082316) is N-[[(5S)-3-[3-fluoro-4-[4-[[(methylideneamino)-[(Z)-pent-4-en-2-ylideneamino]amino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[4-[[(methylideneamino)-[(Z)-pent-4-en-2-ylideneamino]amino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[4-[[(methylideneamino)-[(Z)-pent-4-en-2-ylideneamino]amino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is C=CC/C(C)=N\N(Cc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cc1)N=C.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[4-[[(methylideneamino)-[(Z)-pent-4-en-2-ylideneamino]amino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is VOSNFOHHLOXQIH-KIKHOGTISA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-5-6-17(2)29-31(27-4)15-19-7-9-20(10-8-19)23-12-11-21(13-24(23)26)30-16-22(34-25(30)33)14-28-18(3)32/h5,7-13,22H,1,4,6,14-16H2,2-3H3,(H,28,32)/b29-17-/t22-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[4-[[(methylideneamino)-[(Z)-pent-4-en-2-ylideneamino]amino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[4-[[(methylideneamino)-[(Z)-pent-4-en-2-ylideneamino]amino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 465.53 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-[4-[[(methylideneamino)-[(Z)-pent-4-en-2-ylideneamino]amino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 145082316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).