N-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide

C22H25N5O5 — CID 55550122

IUPACN-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)N2CCN(c3cc(C#N)ccn3)CC2)cc(OC)c1OC
InChIInChI=1S/C22H25N5O5/c1-30-17-11-16(12-18(31-2)21(17)32-3)22(29)25-14-20(28)27-8-6-26(7-9-27)19-10-15(13-23)4-5-24-19/h4-5,10-12H,6-9,14H2,1-3H3,(H,25,29)
InChIKeySKGXRJYZGLZQJF-UHFFFAOYSA-N
MW439.47 g/mol
LogP1.06
Rot. Bonds7

About N-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide

N-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide (PubChem CID 55550122) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is N-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
PubChem CID55550122
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC NameN-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)N2CCN(c3cc(C#N)ccn3)CC2)cc(OC)c1OC
InChIInChI=1S/C22H25N5O5/c1-30-17-11-16(12-18(31-2)21(17)32-3)22(29)25-14-20(28)27-8-6-26(7-9-27)19-10-15(13-23)4-5-24-19/h4-5,10-12H,6-9,14H2,1-3H3,(H,25,29)
InChIKeySKGXRJYZGLZQJF-UHFFFAOYSA-N
XLogP1.06
TPSA117.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide with MolForge

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Related Compounds

3,4,5-trimethoxy-N-[2-oxo-2-(4-quinoxalin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 108763927
3,4,5-trimethoxy-N-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 46601420
2-(4-acetylpiperazin-1-yl)pyridine-4-carbonitrile
CID 24710920
N-[3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]naphthalene-2-carboxamide
CID 55568938
N-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 51161949
2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 38261707
2-[4-[3-(4-propan-2-ylphenyl)propanoyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 55793953
4-(4-cyano-2-pyridinyl)-N-[[(1R,2S)-2-methylcyclopropyl]methyl]piperazine-1-carboxamide
CID 94125172
4-(4-cyano-2-pyridinyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxamide
CID 55589982
2-[4-[2-(9-oxoacridin-10-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 25332203
4-(4-cyano-2-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
CID 51084077
2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 36631485

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide (CID 55550122) is N-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCC(=O)N2CCN(c3cc(C#N)ccn3)CC2)cc(OC)c1OC.
What is the InChIKey of N-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
The InChIKey is SKGXRJYZGLZQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-30-17-11-16(12-18(31-2)21(17)32-3)22(29)25-14-20(28)27-8-6-26(7-9-27)19-10-15(13-23)4-5-24-19/h4-5,10-12H,6-9,14H2,1-3H3,(H,25,29).
What are the key properties of N-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
N-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide has a molecular weight of 439.47 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 55550122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).