diethyl 5-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C24H29ClFN3O5S — CID 22194456

IUPACdiethyl 5-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2CCN(Cc3ccc(F)cc3Cl)CC2)c(C(=O)OCC)c1C
InChIInChI=1S/C24H29ClFN3O5S/c1-4-33-23(31)20-15(3)21(24(32)34-5-2)35-22(20)27-19(30)14-29-10-8-28(9-11-29)13-16-6-7-17(26)12-18(16)25/h6-7,12H,4-5,8-11,13-14H2,1-3H3,(H,27,30)
InChIKeyAKPDUSFMUURHAD-UHFFFAOYSA-N
MW526.03 g/mol
LogP3.96
Rot. Bonds9

About diethyl 5-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 22194456) has the molecular formula C24H29ClFN3O5S and a molecular weight of 526.03 g/mol. Its IUPAC name is diethyl 5-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID22194456
Molecular FormulaC24H29ClFN3O5S
Molecular Weight526.03 g/mol
Exact Mass525.15
IUPAC Namediethyl 5-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2CCN(Cc3ccc(F)cc3Cl)CC2)c(C(=O)OCC)c1C
InChIInChI=1S/C24H29ClFN3O5S/c1-4-33-23(31)20-15(3)21(24(32)34-5-2)35-22(20)27-19(30)14-29-10-8-28(9-11-29)13-16-6-7-17(26)12-18(16)25/h6-7,12H,4-5,8-11,13-14H2,1-3H3,(H,27,30)
InChIKeyAKPDUSFMUURHAD-UHFFFAOYSA-N
XLogP3.96
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.03
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze diethyl 5-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-carbamoyl-2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17381544
ethyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22194466
ethyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17278379
methyl 5-carbamoyl-2-[[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17279861
methyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22194480
ethyl 5-carbamoyl-2-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17378557
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 22194491
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 22194497
diethyl 5-[[2-[4-(2-adamantyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 17276194
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 22194502
ethyl 5-acetyl-2-[(2-chloro-4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 6465136
diethyl 5-[[2-(2-chlorophenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 994795

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 22194456) is diethyl 5-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CN2CCN(Cc3ccc(F)cc3Cl)CC2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is AKPDUSFMUURHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O5S/c1-4-33-23(31)20-15(3)21(24(32)34-5-2)35-22(20)27-19(30)14-29-10-8-28(9-11-29)13-16-6-7-17(26)12-18(16)25/h6-7,12H,4-5,8-11,13-14H2,1-3H3,(H,27,30).
What are the key properties of diethyl 5-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 526.03 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 22194456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).