2-amino-N-[[(5S)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C20H24FN5O3 — CID 59754063

IUPAC2-amino-N-[[(5S)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILES[C-]#[N+]C(C)=C1CCN(c2ccc(N3C[C@H](CNC(=O)CN)OC3=O)cc2F)CC1
InChIInChI=1S/C20H24FN5O3/c1-13(23-2)14-5-7-25(8-6-14)18-4-3-15(9-17(18)21)26-12-16(29-20(26)28)11-24-19(27)10-22/h3-4,9,16H,5-8,10-12,22H2,1H3,(H,24,27)/t16-/m0/s1
InChIKeyCMZHKKZBHBLHKC-INIZCTEOSA-N
MW401.44 g/mol
LogP2.02
Rot. Bonds5

About 2-amino-N-[[(5S)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

2-amino-N-[[(5S)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 59754063) has the molecular formula C20H24FN5O3 and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-amino-N-[[(5S)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[[(5S)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID59754063
Molecular FormulaC20H24FN5O3
Molecular Weight401.44 g/mol
Exact Mass401.19
IUPAC Name2-amino-N-[[(5S)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILES[C-]#[N+]C(C)=C1CCN(c2ccc(N3C[C@H](CNC(=O)CN)OC3=O)cc2F)CC1
InChIInChI=1S/C20H24FN5O3/c1-13(23-2)14-5-7-25(8-6-14)18-4-3-15(9-17(18)21)26-12-16(29-20(26)28)11-24-19(27)10-22/h3-4,9,16H,5-8,10-12,22H2,1H3,(H,24,27)/t16-/m0/s1
InChIKeyCMZHKKZBHBLHKC-INIZCTEOSA-N
XLogP2.02
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-amino-N-[[(5S)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide with MolForge

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Related Compounds

(5R)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 59754158
2-amino-N-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10338067
N-[[(5S)-3-[3-fluoro-4-[4-[isocyano(phenylsulfanyl)methylidene]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59754140
N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-iodoacetamide
CID 59754186
2,2,2-trichloro-N-[[(5S)-3-[3-fluoro-4-[4-(1-isocyanopropylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59753980
2-amino-N-[[(5S)-3-[3-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10251711
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-[hydroxy(dimethyl)silyl]acetamide
CID 90213724
N-[[(5S)-3-[4-[4-(2-aminoethanethioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 10049961
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[(5S)-3-[4-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59994592
N-[[(5S)-3-[4-[4-(2-aminopropanethioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10251719
methyl 3-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-3-oxopropanoate
CID 22943686

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[(5S)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of 2-amino-N-[[(5S)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 59754063) is 2-amino-N-[[(5S)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for 2-amino-N-[[(5S)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for 2-amino-N-[[(5S)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is [C-]#[N+]C(C)=C1CCN(c2ccc(N3C[C@H](CNC(=O)CN)OC3=O)cc2F)CC1.
What is the InChIKey of 2-amino-N-[[(5S)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is CMZHKKZBHBLHKC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24FN5O3/c1-13(23-2)14-5-7-25(8-6-14)18-4-3-15(9-17(18)21)26-12-16(29-20(26)28)11-24-19(27)10-22/h3-4,9,16H,5-8,10-12,22H2,1H3,(H,24,27)/t16-/m0/s1.
What are the key properties of 2-amino-N-[[(5S)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
2-amino-N-[[(5S)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 401.44 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[(5S)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 59754063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).