N-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide

C22H21N5O3 — CID 117086871

IUPACN-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccnc(N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C22H21N5O3/c28-22(25-17-4-5-18-19(14-17)30-15-29-18)16-6-8-24-21(13-16)27-11-9-26(10-12-27)20-3-1-2-7-23-20/h1-8,13-14H,9-12,15H2,(H,25,28)
InChIKeyCGOARFGVFROFRK-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.78
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide (PubChem CID 117086871) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide
PubChem CID117086871
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccnc(N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C22H21N5O3/c28-22(25-17-4-5-18-19(14-17)30-15-29-18)16-6-8-24-21(13-16)27-11-9-26(10-12-27)20-3-1-2-7-23-20/h1-8,13-14H,9-12,15H2,(H,25,28)
InChIKeyCGOARFGVFROFRK-UHFFFAOYSA-N
XLogP2.78
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 13210213
1-(1,3-benzodioxol-5-yl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea
CID 121112894
2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004822
N-(3-cyanophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide
CID 109174626
N-[6-(4-benzoylpiperazin-1-yl)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 42850096
N-(1,3-benzodioxol-5-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112863347
N-(1,3-benzodioxol-5-yl)-6-pyridin-2-ylpyridine-3-carboxamide
CID 110681883
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3R)-3-phenylpiperazin-1-yl]pyridine-4-carboxamide
CID 95104917
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 17375184
2-N-(1,3-benzodioxol-5-yl)-4-N-(4-chlorophenyl)pyridine-2,4-dicarboxamide
CID 109092867
N-(2,4-difluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide
CID 109174623
4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chlorophenyl)pyridine-2,4-dicarboxamide
CID 109092846

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide (CID 117086871) is N-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1ccnc(N2CCN(c3ccccn3)CC2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide?
The InChIKey is CGOARFGVFROFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c28-22(25-17-4-5-18-19(14-17)30-15-29-18)16-6-8-24-21(13-16)27-11-9-26(10-12-27)20-3-1-2-7-23-20/h1-8,13-14H,9-12,15H2,(H,25,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide is sourced from PubChem (CID 117086871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).