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

C19H23N3O5S2 — CID 18561600

IUPACN'-[(4-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide
SMILESCc1ccc(CNC(=O)C(=O)NCC2OCCCN2S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C19H23N3O5S2/c1-14-5-7-15(8-6-14)12-20-18(23)19(24)21-13-16-22(9-3-10-27-16)29(25,26)17-4-2-11-28-17/h2,4-8,11,16H,3,9-10,12-13H2,1H3,(H,20,23)(H,21,24)
InChIKeyHBEWFLHWYQHGJO-UHFFFAOYSA-N
MW437.54 g/mol
LogP1.23
Rot. Bonds6

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

N'-[(4-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide (PubChem CID 18561600) has the molecular formula C19H23N3O5S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is N'-[(4-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide.

Molecular Properties

Compound NameN'-[(4-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide
PubChem CID18561600
Molecular FormulaC19H23N3O5S2
Molecular Weight437.54 g/mol
Exact Mass437.11
IUPAC NameN'-[(4-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide
SMILESCc1ccc(CNC(=O)C(=O)NCC2OCCCN2S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C19H23N3O5S2/c1-14-5-7-15(8-6-14)12-20-18(23)19(24)21-13-16-22(9-3-10-27-16)29(25,26)17-4-2-11-28-17/h2,4-8,11,16H,3,9-10,12-13H2,1H3,(H,20,23)(H,21,24)
InChIKeyHBEWFLHWYQHGJO-UHFFFAOYSA-N
XLogP1.23
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 51.23
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
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzamide
CID 4845856
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2435701
Ethyl ({[2-(2-thienylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}amino)acetate
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
CID 12006054
4-methyl-N-(1-morpholino-1-(thiophen-2-yl)propan-2-yl)benzenesulfonamide
CID 12006138
N-[3-methyl-1-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 16286477
N1-benzyl-N2-((1-(thiophen-2-ylsulfonyl)pyrrolidin-2-yl)methyl)oxalamide
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Frequently Asked Questions

What is the IUPAC name of N'-[(4-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
The IUPAC name of N'-[(4-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide (CID 18561600) is N'-[(4-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide.
What is the SMILES notation for N'-[(4-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
The canonical SMILES for N'-[(4-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide is Cc1ccc(CNC(=O)C(=O)NCC2OCCCN2S(=O)(=O)c2cccs2)cc1.
What is the InChIKey of N'-[(4-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
The InChIKey is HBEWFLHWYQHGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S2/c1-14-5-7-15(8-6-14)12-20-18(23)19(24)21-13-16-22(9-3-10-27-16)29(25,26)17-4-2-11-28-17/h2,4-8,11,16H,3,9-10,12-13H2,1H3,(H,20,23)(H,21,24).
What are the key properties of N'-[(4-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
N'-[(4-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide has a molecular weight of 437.54 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide is sourced from PubChem (CID 18561600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).