N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(3,4-dimethoxyphenyl)oxamide

C22H25N5O4 — CID 121107789

IUPACN-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(3,4-dimethoxyphenyl)oxamide
SMILESCOc1ccc(NC(=O)C(=O)NCC2CCN(c3ncccc3C#N)CC2)cc1OC
InChIInChI=1S/C22H25N5O4/c1-30-18-6-5-17(12-19(18)31-2)26-22(29)21(28)25-14-15-7-10-27(11-8-15)20-16(13-23)4-3-9-24-20/h3-6,9,12,15H,7-8,10-11,14H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyUSKFBLCRTIDMTA-UHFFFAOYSA-N
MW423.47 g/mol
LogP1.94
Rot. Bonds6

About N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(3,4-dimethoxyphenyl)oxamide

N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(3,4-dimethoxyphenyl)oxamide (PubChem CID 121107789) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(3,4-dimethoxyphenyl)oxamide.

Molecular Properties

Compound NameN-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(3,4-dimethoxyphenyl)oxamide
PubChem CID121107789
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC NameN-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(3,4-dimethoxyphenyl)oxamide
SMILESCOc1ccc(NC(=O)C(=O)NCC2CCN(c3ncccc3C#N)CC2)cc1OC
InChIInChI=1S/C22H25N5O4/c1-30-18-6-5-17(12-19(18)31-2)26-22(29)21(28)25-14-15-7-10-27(11-8-15)20-16(13-23)4-3-9-24-20/h3-6,9,12,15H,7-8,10-11,14H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyUSKFBLCRTIDMTA-UHFFFAOYSA-N
XLogP1.94
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 121107781
1-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-(3,4-dimethylphenyl)urea
CID 121108998
N'-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]oxamide
CID 73167597
N'-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N-ethyloxamide
CID 121107725
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 72716893
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2-ethoxyphenyl)oxamide
CID 72716890
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-7-yl]oxamide
CID 121107800
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 73167599
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2-fluorophenyl)oxamide
CID 121107742
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide
CID 121108934
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2,4-difluorophenyl)oxamide
CID 121107759
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide
CID 121108885

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(3,4-dimethoxyphenyl)oxamide?
The IUPAC name of N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(3,4-dimethoxyphenyl)oxamide (CID 121107789) is N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(3,4-dimethoxyphenyl)oxamide.
What is the SMILES notation for N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(3,4-dimethoxyphenyl)oxamide?
The canonical SMILES for N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(3,4-dimethoxyphenyl)oxamide is COc1ccc(NC(=O)C(=O)NCC2CCN(c3ncccc3C#N)CC2)cc1OC.
What is the InChIKey of N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(3,4-dimethoxyphenyl)oxamide?
The InChIKey is USKFBLCRTIDMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-30-18-6-5-17(12-19(18)31-2)26-22(29)21(28)25-14-15-7-10-27(11-8-15)20-16(13-23)4-3-9-24-20/h3-6,9,12,15H,7-8,10-11,14H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(3,4-dimethoxyphenyl)oxamide?
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(3,4-dimethoxyphenyl)oxamide has a molecular weight of 423.47 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(3,4-dimethoxyphenyl)oxamide is sourced from PubChem (CID 121107789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).