[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate

C22H29N3O3S — CID 16624353

IUPAC[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)OCC(=O)Nc2ccc(N3CCN(CC)CC3)cc2)cc1C
InChIInChI=1S/C22H29N3O3S/c1-4-19-16(3)14-20(29-19)22(27)28-15-21(26)23-17-6-8-18(9-7-17)25-12-10-24(5-2)11-13-25/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,23,26)
InChIKeyXYOVRYQWSFLCNB-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.56
Rot. Bonds7

About [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate

[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate (PubChem CID 16624353) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate
PubChem CID16624353
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)OCC(=O)Nc2ccc(N3CCN(CC)CC3)cc2)cc1C
InChIInChI=1S/C22H29N3O3S/c1-4-19-16(3)14-20(29-19)22(27)28-15-21(26)23-17-6-8-18(9-7-17)25-12-10-24(5-2)11-13-25/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,23,26)
InChIKeyXYOVRYQWSFLCNB-UHFFFAOYSA-N
XLogP3.56
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 16625588
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-chlorobenzoate
CID 16624569
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 16624736
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-fluorobenzoate
CID 16624616
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 16625383
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7262631
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 21216589
2-(3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 2950672
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 16624472
2-(4-chloro-3-methylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 3793985
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 7651463
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 26288375

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate?
The IUPAC name of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate (CID 16624353) is [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate is CCc1sc(C(=O)OCC(=O)Nc2ccc(N3CCN(CC)CC3)cc2)cc1C.
What is the InChIKey of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate?
The InChIKey is XYOVRYQWSFLCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-4-19-16(3)14-20(29-19)22(27)28-15-21(26)23-17-6-8-18(9-7-17)25-12-10-24(5-2)11-13-25/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,23,26).
What are the key properties of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate?
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate has a molecular weight of 415.56 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 16624353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).