N'-[(2-fluorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide

C18H20FN3O5S2 — CID 18562515

IUPACN'-[(2-fluorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide
SMILESO=C(NCc1ccccc1F)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C18H20FN3O5S2/c19-14-6-2-1-5-13(14)11-20-17(23)18(24)21-12-15-22(8-4-9-27-15)29(25,26)16-7-3-10-28-16/h1-3,5-7,10,15H,4,8-9,11-12H2,(H,20,23)(H,21,24)
InChIKeyMDEMEYOLYQPNRC-UHFFFAOYSA-N
MW441.51 g/mol
LogP1.06
Rot. Bonds6

About N'-[(2-fluorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide

N'-[(2-fluorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide (PubChem CID 18562515) has the molecular formula C18H20FN3O5S2 and a molecular weight of 441.51 g/mol. Its IUPAC name is N'-[(2-fluorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide.

Molecular Properties

Compound NameN'-[(2-fluorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide
PubChem CID18562515
Molecular FormulaC18H20FN3O5S2
Molecular Weight441.51 g/mol
Exact Mass441.08
IUPAC NameN'-[(2-fluorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide
SMILESO=C(NCc1ccccc1F)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C18H20FN3O5S2/c19-14-6-2-1-5-13(14)11-20-17(23)18(24)21-12-15-22(8-4-9-27-15)29(25,26)16-7-3-10-28-16/h1-3,5-7,10,15H,4,8-9,11-12H2,(H,20,23)(H,21,24)
InChIKeyMDEMEYOLYQPNRC-UHFFFAOYSA-N
XLogP1.06
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl ({[2-(2-thienylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}amino)acetate
CID 2937314
N'-(thiophen-2-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide
CID 4156821
N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide
CID 4250425
N1-benzyl-N2-((3-(thiophen-2-ylsulfonyl)oxazolidin-2-yl)methyl)oxalamide
CID 12006054
N-(4-fluorobenzyl)-N'-[2-(2-thienyl)-2-(2-thienylsulfonyl)ethyl]ethanediamide
CID 16032166
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 16326897
N1-benzyl-N2-((1-(thiophen-2-ylsulfonyl)pyrrolidin-2-yl)methyl)oxalamide
CID 16829959
N1-phenethyl-N2-((3-(thiophen-2-ylsulfonyl)oxazolidin-2-yl)methyl)oxalamide
CID 18561490
N1-(4-methylbenzyl)-N2-((3-(thiophen-2-ylsulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 18561600
N1-(4-chlorobenzyl)-N2-((3-(thiophen-2-ylsulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 18561601
N1-(4-fluorobenzyl)-N2-((3-(thiophen-2-ylsulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 18561603
N1-phenethyl-N2-((3-(thiophen-2-ylsulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 18561610

Frequently Asked Questions

What is the IUPAC name of N'-[(2-fluorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
The IUPAC name of N'-[(2-fluorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide (CID 18562515) is N'-[(2-fluorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide.
What is the SMILES notation for N'-[(2-fluorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
The canonical SMILES for N'-[(2-fluorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide is O=C(NCc1ccccc1F)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of N'-[(2-fluorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
The InChIKey is MDEMEYOLYQPNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O5S2/c19-14-6-2-1-5-13(14)11-20-17(23)18(24)21-12-15-22(8-4-9-27-15)29(25,26)16-7-3-10-28-16/h1-3,5-7,10,15H,4,8-9,11-12H2,(H,20,23)(H,21,24).
What are the key properties of N'-[(2-fluorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
N'-[(2-fluorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide has a molecular weight of 441.51 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-fluorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide is sourced from PubChem (CID 18562515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).