N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide

C21H24N6O3 — CID 121110119

IUPACN-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide
SMILESCOc1ccc(CNC(=O)C(=O)NCC2CCN(c3nccnc3C#N)CC2)cc1
InChIInChI=1S/C21H24N6O3/c1-30-17-4-2-15(3-5-17)13-25-20(28)21(29)26-14-16-6-10-27(11-7-16)19-18(12-22)23-8-9-24-19/h2-5,8-9,16H,6-7,10-11,13-14H2,1H3,(H,25,28)(H,26,29)
InChIKeyKJDPDJGNHJYEJU-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.01
Rot. Bonds6

About N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide

N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide (PubChem CID 121110119) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide.

Molecular Properties

Compound NameN-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide
PubChem CID121110119
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC NameN-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide
SMILESCOc1ccc(CNC(=O)C(=O)NCC2CCN(c3nccnc3C#N)CC2)cc1
InChIInChI=1S/C21H24N6O3/c1-30-17-4-2-15(3-5-17)13-25-20(28)21(29)26-14-16-6-10-27(11-7-16)19-18(12-22)23-8-9-24-19/h2-5,8-9,16H,6-7,10-11,13-14H2,1H3,(H,25,28)(H,26,29)
InChIKeyKJDPDJGNHJYEJU-UHFFFAOYSA-N
XLogP1.01
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.01
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-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 121109983
N'-[(4-methoxyphenyl)methyl]-N-[(1-methylpiperidin-4-yl)methyl]oxamide
CID 16886512
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]cyclohexanecarboxamide
CID 121109858
N'-[(4-methoxyphenyl)methyl]-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887107
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-methylsulfonylphenyl)propanamide
CID 121109995
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide
CID 121109874
1-[(4-methoxyphenyl)methyl]-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea
CID 121108845
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-2-phenylbutanamide
CID 121109894
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 121110131
3,5-dichloro-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109940
1-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]urea
CID 121109003
3-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109949

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide?
The IUPAC name of N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide (CID 121110119) is N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide.
What is the SMILES notation for N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide?
The canonical SMILES for N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide is COc1ccc(CNC(=O)C(=O)NCC2CCN(c3nccnc3C#N)CC2)cc1.
What is the InChIKey of N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide?
The InChIKey is KJDPDJGNHJYEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-30-17-4-2-15(3-5-17)13-25-20(28)21(29)26-14-16-6-10-27(11-7-16)19-18(12-22)23-8-9-24-19/h2-5,8-9,16H,6-7,10-11,13-14H2,1H3,(H,25,28)(H,26,29).
What are the key properties of N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide?
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide has a molecular weight of 408.46 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide is sourced from PubChem (CID 121110119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).