N'-(pyridin-4-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide

C17H20N4O5S2 — CID 18561608

IUPACN'-(pyridin-4-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide
SMILESO=C(NCc1ccncc1)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C17H20N4O5S2/c22-16(19-11-13-4-6-18-7-5-13)17(23)20-12-14-21(8-2-9-26-14)28(24,25)15-3-1-10-27-15/h1,3-7,10,14H,2,8-9,11-12H2,(H,19,22)(H,20,23)
InChIKeyGUQYJVBVGOEEJX-UHFFFAOYSA-N
MW424.50 g/mol
LogP0.31
Rot. Bonds6

About N'-(pyridin-4-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide

N'-(pyridin-4-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide (PubChem CID 18561608) has the molecular formula C17H20N4O5S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is N'-(pyridin-4-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide.

Molecular Properties

Compound NameN'-(pyridin-4-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide
PubChem CID18561608
Molecular FormulaC17H20N4O5S2
Molecular Weight424.50 g/mol
Exact Mass424.09
IUPAC NameN'-(pyridin-4-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide
SMILESO=C(NCc1ccncc1)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C17H20N4O5S2/c22-16(19-11-13-4-6-18-7-5-13)17(23)20-12-14-21(8-2-9-26-14)28(24,25)15-3-1-10-27-15/h1,3-7,10,14H,2,8-9,11-12H2,(H,19,22)(H,20,23)
InChIKeyGUQYJVBVGOEEJX-UHFFFAOYSA-N
XLogP0.31
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-(pyridin-4-ylmethyl)-N-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41092850
N'-(pyridin-4-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41092815
N'-(pyridin-4-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazolidin-2-yl)methyl]oxamide
CID 18561487
N'-(pyridin-2-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41092845
N'-benzyl-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazolidin-2-yl)methyl]oxamide
CID 12006054
N'-[(4-chlorophenyl)methyl]-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 40785461
N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 42428057
N-[2-(dimethylamino)ethyl]-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 40785400
N-(3-methylbutyl)-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 7197142
N-(2-morpholin-4-ylethyl)-N'-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 30469611
N-(3-morpholin-4-ylpropyl)-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 30484625
N'-(pyridin-4-ylmethyl)-N-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 12005861

Frequently Asked Questions

What is the IUPAC name of N'-(pyridin-4-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
The IUPAC name of N'-(pyridin-4-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide (CID 18561608) is N'-(pyridin-4-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide.
What is the SMILES notation for N'-(pyridin-4-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
The canonical SMILES for N'-(pyridin-4-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide is O=C(NCc1ccncc1)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of N'-(pyridin-4-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
The InChIKey is GUQYJVBVGOEEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S2/c22-16(19-11-13-4-6-18-7-5-13)17(23)20-12-14-21(8-2-9-26-14)28(24,25)15-3-1-10-27-15/h1,3-7,10,14H,2,8-9,11-12H2,(H,19,22)(H,20,23).
What are the key properties of N'-(pyridin-4-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
N'-(pyridin-4-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide has a molecular weight of 424.50 g/mol, XLogP of 0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(pyridin-4-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide is sourced from PubChem (CID 18561608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).