N'-[(2-methylphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide

C21H27N3O4S2 — CID 18574476

IUPACN'-[(2-methylphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide
SMILESCc1ccccc1CNC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C21H27N3O4S2/c1-16-7-2-3-8-17(16)15-23-21(26)20(25)22-12-11-18-9-4-5-13-24(18)30(27,28)19-10-6-14-29-19/h2-3,6-8,10,14,18H,4-5,9,11-13,15H2,1H3,(H,22,25)(H,23,26)
InChIKeyBAIZBMGYRPMCGW-UHFFFAOYSA-N
MW449.60 g/mol
LogP2.42
Rot. Bonds7

About N'-[(2-methylphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide

N'-[(2-methylphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide (PubChem CID 18574476) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N'-[(2-methylphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-[(2-methylphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide
PubChem CID18574476
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC NameN'-[(2-methylphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide
SMILESCc1ccccc1CNC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C21H27N3O4S2/c1-16-7-2-3-8-17(16)15-23-21(26)20(25)22-12-11-18-9-4-5-13-24(18)30(27,28)19-10-6-14-29-19/h2-3,6-8,10,14,18H,4-5,9,11-13,15H2,1H3,(H,22,25)(H,23,26)
InChIKeyBAIZBMGYRPMCGW-UHFFFAOYSA-N
XLogP2.42
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-[(2-methylphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[(2-methylphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide?
The IUPAC name of N'-[(2-methylphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide (CID 18574476) is N'-[(2-methylphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide.
What is the SMILES notation for N'-[(2-methylphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide?
The canonical SMILES for N'-[(2-methylphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide is Cc1ccccc1CNC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of N'-[(2-methylphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide?
The InChIKey is BAIZBMGYRPMCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-16-7-2-3-8-17(16)15-23-21(26)20(25)22-12-11-18-9-4-5-13-24(18)30(27,28)19-10-6-14-29-19/h2-3,6-8,10,14,18H,4-5,9,11-13,15H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N'-[(2-methylphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide?
N'-[(2-methylphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide has a molecular weight of 449.60 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-methylphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide is sourced from PubChem (CID 18574476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).