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

C22H23N5O4 — CID 121107781

IUPACN-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
SMILESN#Cc1cccnc1N1CCC(CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C22H23N5O4/c23-13-16-2-1-7-24-20(16)27-8-5-15(6-9-27)14-25-21(28)22(29)26-17-3-4-18-19(12-17)31-11-10-30-18/h1-4,7,12,15H,5-6,8-11,14H2,(H,25,28)(H,26,29)
InChIKeyNITZIWHCUWVDGZ-UHFFFAOYSA-N
MW421.46 g/mol
LogP1.70
Rot. Bonds4

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

N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide (PubChem CID 121107781) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide.

Molecular Properties

Compound NameN-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
PubChem CID121107781
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC NameN-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
SMILESN#Cc1cccnc1N1CCC(CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C22H23N5O4/c23-13-16-2-1-7-24-20(16)27-8-5-15(6-9-27)14-25-21(28)22(29)26-17-3-4-18-19(12-17)31-11-10-30-18/h1-4,7,12,15H,5-6,8-11,14H2,(H,25,28)(H,26,29)
InChIKeyNITZIWHCUWVDGZ-UHFFFAOYSA-N
XLogP1.70
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide?
The IUPAC name of N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide (CID 121107781) is N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide.
What is the SMILES notation for N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide?
The canonical SMILES for N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide is N#Cc1cccnc1N1CCC(CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide?
The InChIKey is NITZIWHCUWVDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c23-13-16-2-1-7-24-20(16)27-8-5-15(6-9-27)14-25-21(28)22(29)26-17-3-4-18-19(12-17)31-11-10-30-18/h1-4,7,12,15H,5-6,8-11,14H2,(H,25,28)(H,26,29).
What are the key properties of N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide?
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide has a molecular weight of 421.46 g/mol, XLogP of 1.70, 4 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'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide is sourced from PubChem (CID 121107781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).