N'-(3,5-dimethylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide

C21H26N4O4S — CID 90521064

IUPACN'-(3,5-dimethylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
SMILESCc1cc(C)cc(NC(=O)C(=O)NCC2CCN(S(=O)(=O)c3cccnc3)CC2)c1
InChIInChI=1S/C21H26N4O4S/c1-15-10-16(2)12-18(11-15)24-21(27)20(26)23-13-17-5-8-25(9-6-17)30(28,29)19-4-3-7-22-14-19/h3-4,7,10-12,14,17H,5-6,8-9,13H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyIQSGQAVFZJOFEX-UHFFFAOYSA-N
MW430.53 g/mol
LogP1.85
Rot. Bonds5

About N'-(3,5-dimethylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide

N'-(3,5-dimethylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide (PubChem CID 90521064) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is N'-(3,5-dimethylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide.

Molecular Properties

Compound NameN'-(3,5-dimethylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
PubChem CID90521064
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC NameN'-(3,5-dimethylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
SMILESCc1cc(C)cc(NC(=O)C(=O)NCC2CCN(S(=O)(=O)c3cccnc3)CC2)c1
InChIInChI=1S/C21H26N4O4S/c1-15-10-16(2)12-18(11-15)24-21(27)20(26)23-13-17-5-8-25(9-6-17)30(28,29)19-4-3-7-22-14-19/h3-4,7,10-12,14,17H,5-6,8-9,13H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyIQSGQAVFZJOFEX-UHFFFAOYSA-N
XLogP1.85
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.85
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

1-(3,5-dimethylphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea
CID 90521683
N'-(4-methylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 90521056
N'-[4-(dimethylamino)phenyl]-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 90521084
N'-(2-methylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 90521058
N-propyl-N'-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 90521045
N'-tert-butyl-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 90521047
N'-(1,2-oxazol-3-yl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 71786358
N'-(oxolan-2-ylmethyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 71786370
N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide
CID 90521524
N-(cyclobutylmethyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 38653049
1-(4-ethoxyphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea
CID 90521691
2,5-dichloro-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]benzamide
CID 90521613

Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide?
The IUPAC name of N'-(3,5-dimethylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide (CID 90521064) is N'-(3,5-dimethylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide.
What is the SMILES notation for N'-(3,5-dimethylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide?
The canonical SMILES for N'-(3,5-dimethylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide is Cc1cc(C)cc(NC(=O)C(=O)NCC2CCN(S(=O)(=O)c3cccnc3)CC2)c1.
What is the InChIKey of N'-(3,5-dimethylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide?
The InChIKey is IQSGQAVFZJOFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-15-10-16(2)12-18(11-15)24-21(27)20(26)23-13-17-5-8-25(9-6-17)30(28,29)19-4-3-7-22-14-19/h3-4,7,10-12,14,17H,5-6,8-9,13H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N'-(3,5-dimethylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide?
N'-(3,5-dimethylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide has a molecular weight of 430.53 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide is sourced from PubChem (CID 90521064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).