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

C19H23N3O5S2 — CID 18562517

IUPACN'-[(2-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide
SMILESCc1ccccc1CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C19H23N3O5S2/c1-14-6-2-3-7-15(14)12-20-18(23)19(24)21-13-16-22(9-5-10-27-16)29(25,26)17-8-4-11-28-17/h2-4,6-8,11,16H,5,9-10,12-13H2,1H3,(H,20,23)(H,21,24)
InChIKeyLBJLYVDFAWYZPT-UHFFFAOYSA-N
MW437.54 g/mol
LogP1.23
Rot. Bonds6

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

N'-[(2-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide (PubChem CID 18562517) has the molecular formula C19H23N3O5S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is N'-[(2-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide.

Molecular Properties

Compound NameN'-[(2-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide
PubChem CID18562517
Molecular FormulaC19H23N3O5S2
Molecular Weight437.54 g/mol
Exact Mass437.11
IUPAC NameN'-[(2-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide
SMILESCc1ccccc1CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C19H23N3O5S2/c1-14-6-2-3-7-15(14)12-20-18(23)19(24)21-13-16-22(9-5-10-27-16)29(25,26)17-8-4-11-28-17/h2-4,6-8,11,16H,5,9-10,12-13H2,1H3,(H,20,23)(H,21,24)
InChIKeyLBJLYVDFAWYZPT-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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Frequently Asked Questions

What is the IUPAC name of N'-[(2-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
The IUPAC name of N'-[(2-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide (CID 18562517) is N'-[(2-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide.
What is the SMILES notation for N'-[(2-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
The canonical SMILES for N'-[(2-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide is Cc1ccccc1CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of N'-[(2-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
The InChIKey is LBJLYVDFAWYZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S2/c1-14-6-2-3-7-15(14)12-20-18(23)19(24)21-13-16-22(9-5-10-27-16)29(25,26)17-8-4-11-28-17/h2-4,6-8,11,16H,5,9-10,12-13H2,1H3,(H,20,23)(H,21,24).
What are the key properties of N'-[(2-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
N'-[(2-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'-[(2-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide is sourced from PubChem (CID 18562517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).