ethyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C20H24ClFN4O3S — CID 17278379

IUPACethyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2CCN(Cc3ccc(F)cc3Cl)CC2)nc1C
InChIInChI=1S/C20H24ClFN4O3S/c1-3-29-19(28)18-13(2)23-20(30-18)24-17(27)12-26-8-6-25(7-9-26)11-14-4-5-15(22)10-16(14)21/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,23,24,27)
InChIKeyKXSPBYGELYBKIP-UHFFFAOYSA-N
MW454.96 g/mol
LogP3.18
Rot. Bonds7

About ethyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 17278379) has the molecular formula C20H24ClFN4O3S and a molecular weight of 454.96 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID17278379
Molecular FormulaC20H24ClFN4O3S
Molecular Weight454.96 g/mol
Exact Mass454.12
IUPAC Nameethyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2CCN(Cc3ccc(F)cc3Cl)CC2)nc1C
InChIInChI=1S/C20H24ClFN4O3S/c1-3-29-19(28)18-13(2)23-20(30-18)24-17(27)12-26-8-6-25(7-9-26)11-14-4-5-15(22)10-16(14)21/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,23,24,27)
InChIKeyKXSPBYGELYBKIP-UHFFFAOYSA-N
XLogP3.18
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate 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

diethyl 5-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 22194456
ethyl 2-[[2-[4-(furan-2-ylmethyl)piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 22195981
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
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 22194491
methyl 5-carbamoyl-2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17381544
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 22194497
methyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22194480
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 22194453
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 22194502
N-tert-butyl-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 51199670
ethyl 2-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 35271468
N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 112840462

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 17278379) is ethyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CN2CCN(Cc3ccc(F)cc3Cl)CC2)nc1C.
What is the InChIKey of ethyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is KXSPBYGELYBKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O3S/c1-3-29-19(28)18-13(2)23-20(30-18)24-17(27)12-26-8-6-25(7-9-26)11-14-4-5-15(22)10-16(14)21/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,23,24,27).
What are the key properties of ethyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 454.96 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 17278379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).