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

C18H21N3O5S2 — CID 12006052

IUPACN'-[(4-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazolidin-2-yl)methyl]oxamide
SMILESCc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C18H21N3O5S2/c1-13-4-6-14(7-5-13)11-19-17(22)18(23)20-12-15-21(8-9-26-15)28(24,25)16-3-2-10-27-16/h2-7,10,15H,8-9,11-12H2,1H3,(H,19,22)(H,20,23)
InChIKeyJULZUBBZDNXZHH-UHFFFAOYSA-N
MW423.52 g/mol
LogP0.84
Rot. Bonds6

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

N'-[(4-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazolidin-2-yl)methyl]oxamide (PubChem CID 12006052) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N'-[(4-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazolidin-2-yl)methyl]oxamide.

Molecular Properties

Compound NameN'-[(4-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazolidin-2-yl)methyl]oxamide
PubChem CID12006052
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC NameN'-[(4-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazolidin-2-yl)methyl]oxamide
SMILESCc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C18H21N3O5S2/c1-13-4-6-14(7-5-13)11-19-17(22)18(23)20-12-15-21(8-9-26-15)28(24,25)16-3-2-10-27-16/h2-7,10,15H,8-9,11-12H2,1H3,(H,19,22)(H,20,23)
InChIKeyJULZUBBZDNXZHH-UHFFFAOYSA-N
XLogP0.84
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 ≤ 50.84
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'-[(4-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazolidin-2-yl)methyl]oxamide?
The IUPAC name of N'-[(4-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazolidin-2-yl)methyl]oxamide (CID 12006052) is N'-[(4-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazolidin-2-yl)methyl]oxamide.
What is the SMILES notation for N'-[(4-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazolidin-2-yl)methyl]oxamide?
The canonical SMILES for N'-[(4-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazolidin-2-yl)methyl]oxamide is Cc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2cccs2)cc1.
What is the InChIKey of N'-[(4-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazolidin-2-yl)methyl]oxamide?
The InChIKey is JULZUBBZDNXZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c1-13-4-6-14(7-5-13)11-19-17(22)18(23)20-12-15-21(8-9-26-15)28(24,25)16-3-2-10-27-16/h2-7,10,15H,8-9,11-12H2,1H3,(H,19,22)(H,20,23).
What are the key properties of N'-[(4-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazolidin-2-yl)methyl]oxamide?
N'-[(4-methylphenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazolidin-2-yl)methyl]oxamide has a molecular weight of 423.52 g/mol, XLogP of 0.84, 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-oxazolidin-2-yl)methyl]oxamide is sourced from PubChem (CID 12006052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).