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

C19H20FIN4O3 — CID 59754186

IUPACN-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-iodoacetamide
SMILES[C-]#[N+]C=C1CCN(c2ccc(N3C[C@H](CNC(=O)CI)OC3=O)cc2F)CC1
InChIInChI=1S/C19H20FIN4O3/c1-22-10-13-4-6-24(7-5-13)17-3-2-14(8-16(17)20)25-12-15(28-19(25)27)11-23-18(26)9-21/h2-3,8,10,15H,4-7,9,11-12H2,(H,23,26)/t15-/m0/s1
InChIKeyTVCSDQJBCGZBJD-HNNXBMFYSA-N
MW498.30 g/mol
LogP3.11
Rot. Bonds5

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

N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-iodoacetamide (PubChem CID 59754186) has the molecular formula C19H20FIN4O3 and a molecular weight of 498.30 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-iodoacetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-iodoacetamide
PubChem CID59754186
Molecular FormulaC19H20FIN4O3
Molecular Weight498.30 g/mol
Exact Mass498.06
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-iodoacetamide
SMILES[C-]#[N+]C=C1CCN(c2ccc(N3C[C@H](CNC(=O)CI)OC3=O)cc2F)CC1
InChIInChI=1S/C19H20FIN4O3/c1-22-10-13-4-6-24(7-5-13)17-3-2-14(8-16(17)20)25-12-15(28-19(25)27)11-23-18(26)9-21/h2-3,8,10,15H,4-7,9,11-12H2,(H,23,26)/t15-/m0/s1
InChIKeyTVCSDQJBCGZBJD-HNNXBMFYSA-N
XLogP3.11
TPSA66.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.30
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69312135
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
2,2,2-trifluoro-N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 90952029
O-methyl N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 90959567
2-amino-N-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10338067
2-bromo-N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58901427
(5R)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-5-(hydrazinylmethyl)-1,3-oxazolidin-2-one
CID 91502826
N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide
CID 24885626
methyl 3-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-3-oxopropanoate
CID 22943686
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-[(3E)-3-(cyanomethylidene)pyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10428466
ethyl N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 163637440

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-iodoacetamide?
The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-iodoacetamide (CID 59754186) is N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-iodoacetamide.
What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-iodoacetamide?
The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-iodoacetamide is [C-]#[N+]C=C1CCN(c2ccc(N3C[C@H](CNC(=O)CI)OC3=O)cc2F)CC1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-iodoacetamide?
The InChIKey is TVCSDQJBCGZBJD-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20FIN4O3/c1-22-10-13-4-6-24(7-5-13)17-3-2-14(8-16(17)20)25-12-15(28-19(25)27)11-23-18(26)9-21/h2-3,8,10,15H,4-7,9,11-12H2,(H,23,26)/t15-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-iodoacetamide?
N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-iodoacetamide has a molecular weight of 498.30 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-iodoacetamide is sourced from PubChem (CID 59754186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).