ethyl 6-[4-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate

C22H23ClN4O2S — CID 33372876

IUPACethyl 6-[4-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(Cc3csc(-c4ccccc4Cl)n3)CC2)nc1
InChIInChI=1S/C22H23ClN4O2S/c1-2-29-22(28)16-7-8-20(24-13-16)27-11-9-26(10-12-27)14-17-15-30-21(25-17)18-5-3-4-6-19(18)23/h3-8,13,15H,2,9-12,14H2,1H3
InChIKeyUKJWULBOLDPKLP-UHFFFAOYSA-N
MW442.97 g/mol
LogP4.36
Rot. Bonds6

About ethyl 6-[4-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 6-[4-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 33372876) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is ethyl 6-[4-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID33372876
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC Nameethyl 6-[4-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(Cc3csc(-c4ccccc4Cl)n3)CC2)nc1
InChIInChI=1S/C22H23ClN4O2S/c1-2-29-22(28)16-7-8-20(24-13-16)27-11-9-26(10-12-27)14-17-15-30-21(25-17)18-5-3-4-6-19(18)23/h3-8,13,15H,2,9-12,14H2,1H3
InChIKeyUKJWULBOLDPKLP-UHFFFAOYSA-N
XLogP4.36
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[4-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

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ethyl 6-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
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CID 55579197
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CID 16603556
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ethyl 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 56526112
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CID 143764592
ethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 33372876) is ethyl 6-[4-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCN(Cc3csc(-c4ccccc4Cl)n3)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is UKJWULBOLDPKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-2-29-22(28)16-7-8-20(24-13-16)27-11-9-26(10-12-27)14-17-15-30-21(25-17)18-5-3-4-6-19(18)23/h3-8,13,15H,2,9-12,14H2,1H3.
What are the key properties of ethyl 6-[4-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 442.97 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 33372876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).