ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate

C16H18ClN3O2S — CID 122476822

IUPACethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCN(c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C16H18ClN3O2S/c1-2-22-15(21)14-11-23-16(18-14)20-9-7-19(8-10-20)13-5-3-12(17)4-6-13/h3-6,11H,2,7-10H2,1H3
InChIKeyFQYUCPLLSGKLKT-UHFFFAOYSA-N
MW351.86 g/mol
LogP3.30
Rot. Bonds4

About ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 122476822) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID122476822
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Nameethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCN(c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C16H18ClN3O2S/c1-2-22-15(21)14-11-23-16(18-14)20-9-7-19(8-10-20)13-5-3-12(17)4-6-13/h3-6,11H,2,7-10H2,1H3
InChIKeyFQYUCPLLSGKLKT-UHFFFAOYSA-N
XLogP3.30
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 80567491
ethyl 2-(azepan-1-yl)-1,3-thiazole-4-carboxylate
CID 80568096
ethyl 2-(4-methylpiperidin-1-yl)-1,3-thiazole-4-carboxylate
CID 112732132
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 53418800
ethyl 2-(4-ethylazepan-1-yl)-1,3-thiazole-4-carboxylate
CID 80569559
ethyl 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 80569012
N-[(4-chlorophenyl)methyl]-2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
CID 53161103
[2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 53161116
ethyl 2-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 68533900
ethyl 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 3011135
ethyl 2-[(3R)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylate
CID 90291460
ethyl 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylate
CID 102887594

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate (CID 122476822) is ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N2CCN(c3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is FQYUCPLLSGKLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c1-2-22-15(21)14-11-23-16(18-14)20-9-7-19(8-10-20)13-5-3-12(17)4-6-13/h3-6,11H,2,7-10H2,1H3.
What are the key properties of ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 351.86 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 122476822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).