(E)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-methyl-3-thiophen-3-ylprop-2-enamide

C21H25N3O2S — CID 8849909

IUPAC(E)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-methyl-3-thiophen-3-ylprop-2-enamide
SMILESCN(CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)/C=C/c1ccsc1
InChIInChI=1S/C21H25N3O2S/c1-22(20(25)8-7-19-9-14-27-17-19)16-21(26)24-12-10-23(11-13-24)15-18-5-3-2-4-6-18/h2-9,14,17H,10-13,15-16H2,1H3/b8-7+
InChIKeyGUTAVBXQPOPAOU-BQYQJAHWSA-N
MW383.52 g/mol
LogP2.56
Rot. Bonds6

About (E)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-methyl-3-thiophen-3-ylprop-2-enamide

(E)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-methyl-3-thiophen-3-ylprop-2-enamide (PubChem CID 8849909) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is (E)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-methyl-3-thiophen-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-methyl-3-thiophen-3-ylprop-2-enamide
PubChem CID8849909
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name(E)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-methyl-3-thiophen-3-ylprop-2-enamide
SMILESCN(CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)/C=C/c1ccsc1
InChIInChI=1S/C21H25N3O2S/c1-22(20(25)8-7-19-9-14-27-17-19)16-21(26)24-12-10-23(11-13-24)15-18-5-3-2-4-6-18/h2-9,14,17H,10-13,15-16H2,1H3/b8-7+
InChIKeyGUTAVBXQPOPAOU-BQYQJAHWSA-N
XLogP2.56
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-methyl-3-thiophen-3-ylprop-2-enamide with MolForge

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Related Compounds

methyl 2-[methyl-[(E)-3-thiophen-3-ylprop-2-enoyl]amino]acetate
CID 75413211
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
(Z)-N-[2-(dimethylamino)ethyl]-N-phenyl-3-thiophen-3-ylprop-2-enamide
CID 97435428
1-(4-benzylpiperazin-1-yl)-2-[dimethylsulfamoyl(methyl)amino]ethanone
CID 100785212
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-3-phenylprop-2-enamide
CID 56983782
2-[2-aminoethyl(2-phenylethyl)amino]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 120872372
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-methyl-3-pyrrol-1-ylbenzamide
CID 17392035
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
1-(4-benzylpiperazin-1-yl)-3-[butyl(methyl)amino]propan-1-one
CID 109026864
[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]phenyl] N,N-dimethylcarbamate
CID 50907049
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-methyl-3-thiophen-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-methyl-3-thiophen-3-ylprop-2-enamide (CID 8849909) is (E)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-methyl-3-thiophen-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-methyl-3-thiophen-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-methyl-3-thiophen-3-ylprop-2-enamide is CN(CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)/C=C/c1ccsc1.
What is the InChIKey of (E)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-methyl-3-thiophen-3-ylprop-2-enamide?
The InChIKey is GUTAVBXQPOPAOU-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-22(20(25)8-7-19-9-14-27-17-19)16-21(26)24-12-10-23(11-13-24)15-18-5-3-2-4-6-18/h2-9,14,17H,10-13,15-16H2,1H3/b8-7+.
What are the key properties of (E)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-methyl-3-thiophen-3-ylprop-2-enamide?
(E)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-methyl-3-thiophen-3-ylprop-2-enamide has a molecular weight of 383.52 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-methyl-3-thiophen-3-ylprop-2-enamide is sourced from PubChem (CID 8849909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).