N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide

C21H22N6O4 — CID 121110131

IUPACN-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
SMILESN#Cc1nccnc1N1CCC(CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H22N6O4/c22-12-16-19(24-6-5-23-16)27-7-3-14(4-8-27)13-25-20(28)21(29)26-15-1-2-17-18(11-15)31-10-9-30-17/h1-2,5-6,11,14H,3-4,7-10,13H2,(H,25,28)(H,26,29)
InChIKeyNPUZXMOBGBWUOJ-UHFFFAOYSA-N
MW422.45 g/mol
LogP1.09
Rot. Bonds4

About N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide

N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide (PubChem CID 121110131) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide.

Molecular Properties

Compound NameN-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
PubChem CID121110131
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC NameN-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
SMILESN#Cc1nccnc1N1CCC(CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H22N6O4/c22-12-16-19(24-6-5-23-16)27-7-3-14(4-8-27)13-25-20(28)21(29)26-15-1-2-17-18(11-15)31-10-9-30-17/h1-2,5-6,11,14H,3-4,7-10,13H2,(H,25,28)(H,26,29)
InChIKeyNPUZXMOBGBWUOJ-UHFFFAOYSA-N
XLogP1.09
TPSA129.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 121107781
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide
CID 121107855
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]oxamide
CID 121107619
N'-(1,3-benzodioxol-5-yl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]oxamide
CID 86263494
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]cyclohexanecarboxamide
CID 121109858
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]oxamide
CID 90521977
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide
CID 121110119
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(3,4-dimethoxyphenyl)oxamide
CID 121107789
3,5-dichloro-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109940
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide
CID 121109874
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 121109983
(E)-3-(2-chlorophenyl)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]prop-2-enamide
CID 121109934

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide?
The IUPAC name of N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide (CID 121110131) is N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide.
What is the SMILES notation for N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide?
The canonical SMILES for N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide is N#Cc1nccnc1N1CCC(CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide?
The InChIKey is NPUZXMOBGBWUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4/c22-12-16-19(24-6-5-23-16)27-7-3-14(4-8-27)13-25-20(28)21(29)26-15-1-2-17-18(11-15)31-10-9-30-17/h1-2,5-6,11,14H,3-4,7-10,13H2,(H,25,28)(H,26,29).
What are the key properties of N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide?
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide has a molecular weight of 422.45 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide is sourced from PubChem (CID 121110131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).