2-[3-cyano-4-(4-ethylpiperazin-1-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid

C18H20N4O2Se — CID 73387519

IUPAC2-[3-cyano-4-(4-ethylpiperazin-1-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid
SMILESCCN1CCN(c2ccc(-c3nc(C)c(C(=O)O)[se]3)cc2C#N)CC1
InChIInChI=1S/C18H20N4O2Se/c1-3-21-6-8-22(9-7-21)15-5-4-13(10-14(15)11-19)17-20-12(2)16(25-17)18(23)24/h4-5,10H,3,6-9H2,1-2H3,(H,23,24)
InChIKeyVOBZEWAWNXABBI-UHFFFAOYSA-N
MW403.34 g/mol
LogP1.83
Rot. Bonds4

About 2-[3-cyano-4-(4-ethylpiperazin-1-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid

2-[3-cyano-4-(4-ethylpiperazin-1-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid (PubChem CID 73387519) has the molecular formula C18H20N4O2Se and a molecular weight of 403.34 g/mol. Its IUPAC name is 2-[3-cyano-4-(4-ethylpiperazin-1-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-4-(4-ethylpiperazin-1-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid
PubChem CID73387519
Molecular FormulaC18H20N4O2Se
Molecular Weight403.34 g/mol
Exact Mass404.08
IUPAC Name2-[3-cyano-4-(4-ethylpiperazin-1-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid
SMILESCCN1CCN(c2ccc(-c3nc(C)c(C(=O)O)[se]3)cc2C#N)CC1
InChIInChI=1S/C18H20N4O2Se/c1-3-21-6-8-22(9-7-21)15-5-4-13(10-14(15)11-19)17-20-12(2)16(25-17)18(23)24/h4-5,10H,3,6-9H2,1-2H3,(H,23,24)
InChIKeyVOBZEWAWNXABBI-UHFFFAOYSA-N
XLogP1.83
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-cyano-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid
CID 144634503
ethyl 2-(3-cyano-4-pentoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate
CID 85469746
4-bromo-2-(4-ethylpiperazin-1-yl)benzonitrile
CID 112694664
4-(4-ethylpiperazin-1-yl)-3-methylbenzonitrile
CID 54934181
2-[7-cyano-2-(1,2-dideuteriopropan-2-yl)-1-benzofuran-5-yl]-4-methyl-1,3-selenazole-5-carboxylic acid
CID 141472059
4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489
1-(2-cyano-4-ethylphenyl)piperidine-4-carboxylic acid
CID 134499367
ethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate
CID 107928001
2-acetyl-6-(4-ethylpiperazin-1-yl)benzonitrile
CID 67532887
3-(4-ethylpiperazin-1-yl)-2-fluorobenzonitrile
CID 57448035
2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
CID 63669542
ethyl 2-[4-(azepan-1-yl)-3-cyanophenyl]pyridine-3-carboxylate
CID 68702088

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(4-ethylpiperazin-1-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid?
The IUPAC name of 2-[3-cyano-4-(4-ethylpiperazin-1-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid (CID 73387519) is 2-[3-cyano-4-(4-ethylpiperazin-1-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-4-(4-ethylpiperazin-1-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid?
The canonical SMILES for 2-[3-cyano-4-(4-ethylpiperazin-1-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid is CCN1CCN(c2ccc(-c3nc(C)c(C(=O)O)[se]3)cc2C#N)CC1.
What is the InChIKey of 2-[3-cyano-4-(4-ethylpiperazin-1-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid?
The InChIKey is VOBZEWAWNXABBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2Se/c1-3-21-6-8-22(9-7-21)15-5-4-13(10-14(15)11-19)17-20-12(2)16(25-17)18(23)24/h4-5,10H,3,6-9H2,1-2H3,(H,23,24).
What are the key properties of 2-[3-cyano-4-(4-ethylpiperazin-1-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid?
2-[3-cyano-4-(4-ethylpiperazin-1-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid has a molecular weight of 403.34 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(4-ethylpiperazin-1-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid is sourced from PubChem (CID 73387519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).