N'-[4-(dimethylamino)phenyl]-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide

C21H27N5O4S — CID 90521084

IUPACN'-[4-(dimethylamino)phenyl]-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
SMILESCN(C)c1ccc(NC(=O)C(=O)NCC2CCN(S(=O)(=O)c3cccnc3)CC2)cc1
InChIInChI=1S/C21H27N5O4S/c1-25(2)18-7-5-17(6-8-18)24-21(28)20(27)23-14-16-9-12-26(13-10-16)31(29,30)19-4-3-11-22-15-19/h3-8,11,15-16H,9-10,12-14H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyMGLWIMFPRLQWLM-UHFFFAOYSA-N
MW445.55 g/mol
LogP1.30
Rot. Bonds6

About N'-[4-(dimethylamino)phenyl]-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide

N'-[4-(dimethylamino)phenyl]-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide (PubChem CID 90521084) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is N'-[4-(dimethylamino)phenyl]-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide.

Molecular Properties

Compound NameN'-[4-(dimethylamino)phenyl]-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
PubChem CID90521084
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC NameN'-[4-(dimethylamino)phenyl]-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
SMILESCN(C)c1ccc(NC(=O)C(=O)NCC2CCN(S(=O)(=O)c3cccnc3)CC2)cc1
InChIInChI=1S/C21H27N5O4S/c1-25(2)18-7-5-17(6-8-18)24-21(28)20(27)23-14-16-9-12-26(13-10-16)31(29,30)19-4-3-11-22-15-19/h3-8,11,15-16H,9-10,12-14H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyMGLWIMFPRLQWLM-UHFFFAOYSA-N
XLogP1.30
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(4-methylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 90521056
N'-(3,5-dimethylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 90521064
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
1-(4-ethoxyphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea
CID 90521691
N'-(oxolan-2-ylmethyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 71786370
1-(3,5-dimethylphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea
CID 90521683
N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide
CID 90521524
N-(cyclobutylmethyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 38653049
2-methyl-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]propan-2-amine
CID 63878235

Frequently Asked Questions

What is the IUPAC name of N'-[4-(dimethylamino)phenyl]-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide?
The IUPAC name of N'-[4-(dimethylamino)phenyl]-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide (CID 90521084) is N'-[4-(dimethylamino)phenyl]-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide.
What is the SMILES notation for N'-[4-(dimethylamino)phenyl]-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide?
The canonical SMILES for N'-[4-(dimethylamino)phenyl]-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide is CN(C)c1ccc(NC(=O)C(=O)NCC2CCN(S(=O)(=O)c3cccnc3)CC2)cc1.
What is the InChIKey of N'-[4-(dimethylamino)phenyl]-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide?
The InChIKey is MGLWIMFPRLQWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-25(2)18-7-5-17(6-8-18)24-21(28)20(27)23-14-16-9-12-26(13-10-16)31(29,30)19-4-3-11-22-15-19/h3-8,11,15-16H,9-10,12-14H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of N'-[4-(dimethylamino)phenyl]-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide?
N'-[4-(dimethylamino)phenyl]-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide has a molecular weight of 445.55 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(dimethylamino)phenyl]-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide is sourced from PubChem (CID 90521084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).