N'-(2,5-dimethylphenyl)-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide

C21H27N3O4S2 — CID 41195919

IUPACN'-(2,5-dimethylphenyl)-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide
SMILESCc1ccc(C)c(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2cccs2)c1
InChIInChI=1S/C21H27N3O4S2/c1-15-8-9-16(2)18(14-15)23-21(26)20(25)22-11-10-17-6-3-4-12-24(17)30(27,28)19-7-5-13-29-19/h5,7-9,13-14,17H,3-4,6,10-12H2,1-2H3,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyKAGXVLWYORAJPI-KRWDZBQOSA-N
MW449.60 g/mol
LogP3.05
Rot. Bonds6

About N'-(2,5-dimethylphenyl)-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide

N'-(2,5-dimethylphenyl)-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide (PubChem CID 41195919) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N'-(2,5-dimethylphenyl)-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(2,5-dimethylphenyl)-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide
PubChem CID41195919
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC NameN'-(2,5-dimethylphenyl)-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide
SMILESCc1ccc(C)c(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2cccs2)c1
InChIInChI=1S/C21H27N3O4S2/c1-15-8-9-16(2)18(14-15)23-21(26)20(25)22-11-10-17-6-3-4-12-24(17)30(27,28)19-7-5-13-29-19/h5,7-9,13-14,17H,3-4,6,10-12H2,1-2H3,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyKAGXVLWYORAJPI-KRWDZBQOSA-N
XLogP3.05
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,5-dimethylphenyl)-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide
CID 16829776
N'-(2,5-dimethylphenyl)-N-[[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide
CID 7286437
N'-(3,5-dimethylphenyl)-N-[2-[(2R)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195670
N'-(2-chlorophenyl)-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195896
N'-(pyridin-4-ylmethyl)-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide
CID 18574464
N'-[2-(4-fluorophenyl)ethyl]-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195687
N'-[(4-chlorophenyl)methyl]-N-[2-[(2R)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195608
N'-(2-chlorophenyl)-N-[2-[(2R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41196854
N-[2-[(2S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(2-methoxyphenyl)oxamide
CID 41196850
2,5-dimethyl-N-[2-[(2R)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]furan-3-carboxamide
CID 51894945
N'-(2,3-dimethylphenyl)-N-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194985
N-[2-[(2R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(3-methylphenyl)oxamide
CID 41196705

Frequently Asked Questions

What is the IUPAC name of N'-(2,5-dimethylphenyl)-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide?
The IUPAC name of N'-(2,5-dimethylphenyl)-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide (CID 41195919) is N'-(2,5-dimethylphenyl)-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide.
What is the SMILES notation for N'-(2,5-dimethylphenyl)-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide?
The canonical SMILES for N'-(2,5-dimethylphenyl)-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide is Cc1ccc(C)c(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2cccs2)c1.
What is the InChIKey of N'-(2,5-dimethylphenyl)-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide?
The InChIKey is KAGXVLWYORAJPI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-15-8-9-16(2)18(14-15)23-21(26)20(25)22-11-10-17-6-3-4-12-24(17)30(27,28)19-7-5-13-29-19/h5,7-9,13-14,17H,3-4,6,10-12H2,1-2H3,(H,22,25)(H,23,26)/t17-/m0/s1.
What are the key properties of N'-(2,5-dimethylphenyl)-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide?
N'-(2,5-dimethylphenyl)-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide has a molecular weight of 449.60 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,5-dimethylphenyl)-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide is sourced from PubChem (CID 41195919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).