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

C18H21N3O5S2 — CID 18561598

IUPACN'-benzyl-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide
SMILESO=C(NCc1ccccc1)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C18H21N3O5S2/c22-17(19-12-14-6-2-1-3-7-14)18(23)20-13-15-21(9-5-10-26-15)28(24,25)16-8-4-11-27-16/h1-4,6-8,11,15H,5,9-10,12-13H2,(H,19,22)(H,20,23)
InChIKeyYFIHVSLVGBXRTK-UHFFFAOYSA-N
MW423.52 g/mol
LogP0.92
Rot. Bonds6

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

N'-benzyl-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide (PubChem CID 18561598) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N'-benzyl-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide.

Molecular Properties

Compound NameN'-benzyl-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide
PubChem CID18561598
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC NameN'-benzyl-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide
SMILESO=C(NCc1ccccc1)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C18H21N3O5S2/c22-17(19-12-14-6-2-1-3-7-14)18(23)20-13-15-21(9-5-10-26-15)28(24,25)16-8-4-11-27-16/h1-4,6-8,11,15H,5,9-10,12-13H2,(H,19,22)(H,20,23)
InChIKeyYFIHVSLVGBXRTK-UHFFFAOYSA-N
XLogP0.92
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 50.92
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

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3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzamide
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[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
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4-morpholin-4-ylsulfonyl-N-(thiophen-2-ylmethyl)benzamide
CID 2525856
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CID 2937314
N-(tert-Butylcarbamoyl-methyl)-N-thiophen-2-ylmethyl-2-(toluene-4-sulfonylamino)-acetamide
CID 3206927
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
N-[(4-Methylphenyl)methyl]-4-(methylsulfanyl)-2-(thiophene-2-sulfonamido)butanamide
CID 9551096
N1-benzyl-N2-((3-(thiophen-2-ylsulfonyl)oxazolidin-2-yl)methyl)oxalamide
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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
The IUPAC name of N'-benzyl-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide (CID 18561598) is N'-benzyl-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide.
What is the SMILES notation for N'-benzyl-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
The canonical SMILES for N'-benzyl-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide is O=C(NCc1ccccc1)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of N'-benzyl-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
The InChIKey is YFIHVSLVGBXRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c22-17(19-12-14-6-2-1-3-7-14)18(23)20-13-15-21(9-5-10-26-15)28(24,25)16-8-4-11-27-16/h1-4,6-8,11,15H,5,9-10,12-13H2,(H,19,22)(H,20,23).
What are the key properties of N'-benzyl-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
N'-benzyl-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide has a molecular weight of 423.52 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide is sourced from PubChem (CID 18561598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).