N'-tert-butyl-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide

C17H26N4O4S — CID 90521047

IUPACN'-tert-butyl-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
SMILESCC(C)(C)NC(=O)C(=O)NCC1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C17H26N4O4S/c1-17(2,3)20-16(23)15(22)19-11-13-6-9-21(10-7-13)26(24,25)14-5-4-8-18-12-14/h4-5,8,12-13H,6-7,9-11H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyIVDZHXJBTSSQKH-UHFFFAOYSA-N
MW382.49 g/mol
LogP0.51
Rot. Bonds4

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

N'-tert-butyl-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide (PubChem CID 90521047) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is N'-tert-butyl-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide.

Molecular Properties

Compound NameN'-tert-butyl-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
PubChem CID90521047
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC NameN'-tert-butyl-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
SMILESCC(C)(C)NC(=O)C(=O)NCC1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C17H26N4O4S/c1-17(2,3)20-16(23)15(22)19-11-13-6-9-21(10-7-13)26(24,25)14-5-4-8-18-12-14/h4-5,8,12-13H,6-7,9-11H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyIVDZHXJBTSSQKH-UHFFFAOYSA-N
XLogP0.51
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 50.51
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-propyl-N'-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 90521045
N'-(2-methylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 90521058
2-methyl-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]propan-2-amine
CID 63878235
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'-(oxolan-2-ylmethyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 71786370
N'-[4-(dimethylamino)phenyl]-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 90521084
N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide
CID 90521524
N-(cyclobutylmethyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 38653049
N'-(1,2-oxazol-3-yl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 71786358
1-(3,5-dimethylphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea
CID 90521683
1-(4-ethoxyphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea
CID 90521691

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide?
The IUPAC name of N'-tert-butyl-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide (CID 90521047) is N'-tert-butyl-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide.
What is the SMILES notation for N'-tert-butyl-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide?
The canonical SMILES for N'-tert-butyl-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide is CC(C)(C)NC(=O)C(=O)NCC1CCN(S(=O)(=O)c2cccnc2)CC1.
What is the InChIKey of N'-tert-butyl-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide?
The InChIKey is IVDZHXJBTSSQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4S/c1-17(2,3)20-16(23)15(22)19-11-13-6-9-21(10-7-13)26(24,25)14-5-4-8-18-12-14/h4-5,8,12-13H,6-7,9-11H2,1-3H3,(H,19,22)(H,20,23).
What are the key properties of N'-tert-butyl-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide?
N'-tert-butyl-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide has a molecular weight of 382.49 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide is sourced from PubChem (CID 90521047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).