N-[[(5S)-3-[4-[4-[(cyanomethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C21H21FN4O3 — CID 11560306

IUPACN-[[(5S)-3-[4-[4-[(cyanomethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCC#N)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H21FN4O3/c1-14(27)25-12-18-13-26(21(28)29-18)17-6-7-19(20(22)10-17)16-4-2-15(3-5-16)11-24-9-8-23/h2-7,10,18,24H,9,11-13H2,1H3,(H,25,27)/t18-/m0/s1
InChIKeyUPUVYZZRULMXFA-SFHVURJKSA-N
MW396.42 g/mol
LogP2.57
Rot. Bonds7

About N-[[(5S)-3-[4-[4-[(cyanomethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[4-[(cyanomethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 11560306) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-[(cyanomethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[4-[(cyanomethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID11560306
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC NameN-[[(5S)-3-[4-[4-[(cyanomethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCC#N)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H21FN4O3/c1-14(27)25-12-18-13-26(21(28)29-18)17-6-7-19(20(22)10-17)16-4-2-15(3-5-16)11-24-9-8-23/h2-7,10,18,24H,9,11-13H2,1H3,(H,25,27)/t18-/m0/s1
InChIKeyUPUVYZZRULMXFA-SFHVURJKSA-N
XLogP2.57
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
CID 11293965
(E)-N-[(E)-5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pent-4-enyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
CID 25227503
N-[[(5S)-3-[3-fluoro-4-[4-(hydroxymethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 60045898
N-[[(5S)-3-[3-fluoro-4-[4-(tetrazol-2-ylmethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11441235
(E)-N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
CID 23404107
N-[[(5S)-3-[4-[4-(aminomethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 25023632
N-[[(5S)-3-[4-[4-[(diaminomethylideneamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 52943501
N-[[(5S)-3-[3-fluoro-4-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 145988131
[3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid
CID 164610442
[4-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid
CID 164621959
(5R)-3-[3-fluoro-4-(4-methylphenyl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 168283483
2-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylamino]acetamide
CID 11361985

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[4-[(cyanomethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[4-[4-[(cyanomethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 11560306) is N-[[(5S)-3-[4-[4-[(cyanomethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[4-[4-[(cyanomethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[4-[4-[(cyanomethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCC#N)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-[4-[(cyanomethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is UPUVYZZRULMXFA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-14(27)25-12-18-13-26(21(28)29-18)17-6-7-19(20(22)10-17)16-4-2-15(3-5-16)11-24-9-8-23/h2-7,10,18,24H,9,11-13H2,1H3,(H,25,27)/t18-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[4-[(cyanomethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[4-[4-[(cyanomethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 396.42 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[4-[(cyanomethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 11560306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).