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

C19H23N3O5S2 — CID 18561610

IUPACN-(2-phenylethyl)-N'-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide
SMILESO=C(NCCc1ccccc1)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C19H23N3O5S2/c23-18(20-10-9-15-6-2-1-3-7-15)19(24)21-14-16-22(11-5-12-27-16)29(25,26)17-8-4-13-28-17/h1-4,6-8,13,16H,5,9-12,14H2,(H,20,23)(H,21,24)
InChIKeyPEZGLNAIVFEOMJ-UHFFFAOYSA-N
MW437.54 g/mol
LogP0.96
Rot. Bonds7

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

N-(2-phenylethyl)-N'-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide (PubChem CID 18561610) has the molecular formula C19H23N3O5S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-(2-phenylethyl)-N'-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-N'-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide
PubChem CID18561610
Molecular FormulaC19H23N3O5S2
Molecular Weight437.54 g/mol
Exact Mass437.11
IUPAC NameN-(2-phenylethyl)-N'-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide
SMILESO=C(NCCc1ccccc1)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C19H23N3O5S2/c23-18(20-10-9-15-6-2-1-3-7-15)19(24)21-14-16-22(11-5-12-27-16)29(25,26)17-8-4-13-28-17/h1-4,6-8,13,16H,5,9-12,14H2,(H,20,23)(H,21,24)
InChIKeyPEZGLNAIVFEOMJ-UHFFFAOYSA-N
XLogP0.96
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 50.96
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-[[3-phenyl-2-(thiophen-2-ylsulfonylamino)propanoyl]amino]acetate
CID 3243538
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-(3,3-diphenylpropyl)-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide
CID 5037436
N1-benzyl-N2-((3-(thiophen-2-ylsulfonyl)oxazolidin-2-yl)methyl)oxalamide
CID 12006054
N-[2-(4-methylbenzenesulfonyl)-2-(thiophen-2-yl)ethyl]-N'-(2-phenylethyl)ethanediamide
CID 16032107
N1-(4-fluorophenethyl)-N2-(2-(phenylsulfonyl)-2-(thiophen-2-yl)ethyl)oxalamide
CID 16034790
N-{[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl}-N'-(2-phenylethyl)ethanediamide
CID 16194546
N1-phenethyl-N2-((1-(thiophen-2-ylsulfonyl)pyrrolidin-2-yl)methyl)oxalamide
CID 16829982
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

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-N'-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
The IUPAC name of N-(2-phenylethyl)-N'-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide (CID 18561610) is N-(2-phenylethyl)-N'-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide.
What is the SMILES notation for N-(2-phenylethyl)-N'-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
The canonical SMILES for N-(2-phenylethyl)-N'-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide is O=C(NCCc1ccccc1)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of N-(2-phenylethyl)-N'-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
The InChIKey is PEZGLNAIVFEOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S2/c23-18(20-10-9-15-6-2-1-3-7-15)19(24)21-14-16-22(11-5-12-27-16)29(25,26)17-8-4-13-28-17/h1-4,6-8,13,16H,5,9-12,14H2,(H,20,23)(H,21,24).
What are the key properties of N-(2-phenylethyl)-N'-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
N-(2-phenylethyl)-N'-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide has a molecular weight of 437.54 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-N'-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide is sourced from PubChem (CID 18561610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).