(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide

C25H33N5O — CID 108842752

IUPAC(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C\N1CCN(c2ccccn2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H33N5O/c1-18(25-13-19-10-20(14-25)12-21(11-19)15-25)28-24(31)22(16-26)17-29-6-8-30(9-7-29)23-4-2-3-5-27-23/h2-5,17-21H,6-15H2,1H3,(H,28,31)/b22-17-
InChIKeyCOHZNSBEGRTQBI-XLNRJJMWSA-N
MW419.57 g/mol
LogP3.33
Rot. Bonds5

About (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide

(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide (PubChem CID 108842752) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide
PubChem CID108842752
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC Name(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C\N1CCN(c2ccccn2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H33N5O/c1-18(25-13-19-10-20(14-25)12-21(11-19)15-25)28-24(31)22(16-26)17-29-6-8-30(9-7-29)23-4-2-3-5-27-23/h2-5,17-21H,6-15H2,1H3,(H,28,31)/b22-17-
InChIKeyCOHZNSBEGRTQBI-XLNRJJMWSA-N
XLogP3.33
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-morpholin-4-ylprop-2-enamide
CID 108842507
ethyl 4-[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108842744
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108821589
(Z)-N-[1-(1-adamantyl)ethyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide
CID 108842743
methyl 2-[[(Z)-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enoyl]amino]benzoate
CID 108851700
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108843125
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide
CID 108842604
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2,6-diethylanilino)prop-2-enamide
CID 108842522
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108818827
4-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108842678
4-[[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108842593
(Z)-2-cyano-N-(1-phenylethyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108840162

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide?
The IUPAC name of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide (CID 108842752) is (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide is CC(NC(=O)/C(C#N)=C\N1CCN(c2ccccn2)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide?
The InChIKey is COHZNSBEGRTQBI-XLNRJJMWSA-N. The full InChI is InChI=1S/C25H33N5O/c1-18(25-13-19-10-20(14-25)12-21(11-19)15-25)28-24(31)22(16-26)17-29-6-8-30(9-7-29)23-4-2-3-5-27-23/h2-5,17-21H,6-15H2,1H3,(H,28,31)/b22-17-.
What are the key properties of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide?
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide has a molecular weight of 419.57 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide is sourced from PubChem (CID 108842752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).