N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide

C16H17FN4O5 — CID 41454116

IUPACN-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide
SMILESCN(C)[C@@H](CNC(=O)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccco1
InChIInChI=1S/C16H17FN4O5/c1-20(2)13(14-4-3-7-26-14)9-18-15(22)16(23)19-10-5-6-11(17)12(8-10)21(24)25/h3-8,13H,9H2,1-2H3,(H,18,22)(H,19,23)/t13-/m0/s1
InChIKeyZVJGWZGFAZPIQJ-ZDUSSCGKSA-N
MW364.33 g/mol
LogP1.68
Rot. Bonds6

About N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide

N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide (PubChem CID 41454116) has the molecular formula C16H17FN4O5 and a molecular weight of 364.33 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide
PubChem CID41454116
Molecular FormulaC16H17FN4O5
Molecular Weight364.33 g/mol
Exact Mass364.12
IUPAC NameN-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide
SMILESCN(C)[C@@H](CNC(=O)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccco1
InChIInChI=1S/C16H17FN4O5/c1-20(2)13(14-4-3-7-26-14)9-18-15(22)16(23)19-10-5-6-11(17)12(8-10)21(24)25/h3-8,13H,9H2,1-2H3,(H,18,22)(H,19,23)/t13-/m0/s1
InChIKeyZVJGWZGFAZPIQJ-ZDUSSCGKSA-N
XLogP1.68
TPSA117.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-(dimethylamino)-2-naphthalen-1-ylethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide
CID 41454568
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(4-nitrophenyl)urea
CID 134062767
N-[2-cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide
CID 121085621
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(4-fluorophenyl)urea
CID 17494246
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[2-fluoro-5-(methanesulfonamido)phenyl]urea
CID 74238570
N'-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N-prop-2-enyloxamide
CID 16875563
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] furan-2-carboxylate
CID 2715186
N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-nitro-4-phenylsulfanylbenzamide
CID 2452602
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-phenylurea
CID 18588934
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-(2-methoxy-5-methylphenyl)oxamide
CID 16875570
2-(dimethylamino)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-5-nitrobenzamide
CID 7826091
N'-(2,4-dimethoxyphenyl)-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]oxamide
CID 41454099

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide (CID 41454116) is N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide is CN(C)[C@@H](CNC(=O)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccco1.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide?
The InChIKey is ZVJGWZGFAZPIQJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17FN4O5/c1-20(2)13(14-4-3-7-26-14)9-18-15(22)16(23)19-10-5-6-11(17)12(8-10)21(24)25/h3-8,13H,9H2,1-2H3,(H,18,22)(H,19,23)/t13-/m0/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide?
N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide has a molecular weight of 364.33 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide is sourced from PubChem (CID 41454116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).