N-[[3-(3-cyanoimino-4-methyl-1,4-benzoxazin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C16H17N5O4 — CID 85417223

IUPACN-[[3-(3-cyanoimino-4-methyl-1,4-benzoxazin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CN(c2ccc3c(c2)OC/C(=N\C#N)N3C)C(=O)O1
InChIInChI=1S/C16H17N5O4/c1-10(22)18-6-12-7-21(16(23)25-12)11-3-4-13-14(5-11)24-8-15(19-9-17)20(13)2/h3-5,12H,6-8H2,1-2H3,(H,18,22)/b19-15+
InChIKeyNSWZOPCIXSWDJT-XDJHFCHBSA-N
MW343.34 g/mol
LogP0.86
Rot. Bonds3

About N-[[3-(3-cyanoimino-4-methyl-1,4-benzoxazin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[3-(3-cyanoimino-4-methyl-1,4-benzoxazin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 85417223) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is N-[[3-(3-cyanoimino-4-methyl-1,4-benzoxazin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-(3-cyanoimino-4-methyl-1,4-benzoxazin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID85417223
Molecular FormulaC16H17N5O4
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC NameN-[[3-(3-cyanoimino-4-methyl-1,4-benzoxazin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CN(c2ccc3c(c2)OC/C(=N\C#N)N3C)C(=O)O1
InChIInChI=1S/C16H17N5O4/c1-10(22)18-6-12-7-21(16(23)25-12)11-3-4-13-14(5-11)24-8-15(19-9-17)20(13)2/h3-5,12H,6-8H2,1-2H3,(H,18,22)/b19-15+
InChIKeyNSWZOPCIXSWDJT-XDJHFCHBSA-N
XLogP0.86
TPSA107.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[[(5S)-3-[3-(2-fluoroethoxyimino)-4-methyl-1,4-benzoxazin-7-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 173214261
N-[[(5S)-3-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 57030886
N-[[3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 20666078
N-[[3-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462595
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-[(2R)-1-formyl-2-methyl-2,3-dihydroindol-5-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 12971629
N-[[(5S)-3-[3-fluoro-4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15433046
N-[[3-[4-(2-hydroxyethylsulfanyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 14011393
N-[[(5S)-3-[4-[(3S)-3-cyanopyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 44610035
methyl N-[[3-(2-methoxyimino-1-methyl-3,4-dihydroquinolin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 72791269
N-[[3-[4-(3-cyanopyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67132306
N-[[(5S)-3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11290525

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-cyanoimino-4-methyl-1,4-benzoxazin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-(3-cyanoimino-4-methyl-1,4-benzoxazin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 85417223) is N-[[3-(3-cyanoimino-4-methyl-1,4-benzoxazin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-(3-cyanoimino-4-methyl-1,4-benzoxazin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-(3-cyanoimino-4-methyl-1,4-benzoxazin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NCC1CN(c2ccc3c(c2)OC/C(=N\C#N)N3C)C(=O)O1.
What is the InChIKey of N-[[3-(3-cyanoimino-4-methyl-1,4-benzoxazin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is NSWZOPCIXSWDJT-XDJHFCHBSA-N. The full InChI is InChI=1S/C16H17N5O4/c1-10(22)18-6-12-7-21(16(23)25-12)11-3-4-13-14(5-11)24-8-15(19-9-17)20(13)2/h3-5,12H,6-8H2,1-2H3,(H,18,22)/b19-15+.
What are the key properties of N-[[3-(3-cyanoimino-4-methyl-1,4-benzoxazin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[3-(3-cyanoimino-4-methyl-1,4-benzoxazin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 343.34 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-cyanoimino-4-methyl-1,4-benzoxazin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 85417223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).