methyl 2-(4-benzyl-3-ethylpiperazin-1-yl)-4-chloro-1,3-thiazole-5-carboxylate

C18H22ClN3O2S — CID 133458534

IUPACmethyl 2-(4-benzyl-3-ethylpiperazin-1-yl)-4-chloro-1,3-thiazole-5-carboxylate
SMILESCCC1CN(c2nc(Cl)c(C(=O)OC)s2)CCN1Cc1ccccc1
InChIInChI=1S/C18H22ClN3O2S/c1-3-14-12-22(18-20-16(19)15(25-18)17(23)24-2)10-9-21(14)11-13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3
InChIKeyIFNDJLRWHPYQSI-UHFFFAOYSA-N
MW379.91 g/mol
LogP3.68
Rot. Bonds5

About methyl 2-(4-benzyl-3-ethylpiperazin-1-yl)-4-chloro-1,3-thiazole-5-carboxylate

methyl 2-(4-benzyl-3-ethylpiperazin-1-yl)-4-chloro-1,3-thiazole-5-carboxylate (PubChem CID 133458534) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is methyl 2-(4-benzyl-3-ethylpiperazin-1-yl)-4-chloro-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-benzyl-3-ethylpiperazin-1-yl)-4-chloro-1,3-thiazole-5-carboxylate
PubChem CID133458534
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Namemethyl 2-(4-benzyl-3-ethylpiperazin-1-yl)-4-chloro-1,3-thiazole-5-carboxylate
SMILESCCC1CN(c2nc(Cl)c(C(=O)OC)s2)CCN1Cc1ccccc1
InChIInChI=1S/C18H22ClN3O2S/c1-3-14-12-22(18-20-16(19)15(25-18)17(23)24-2)10-9-21(14)11-13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3
InChIKeyIFNDJLRWHPYQSI-UHFFFAOYSA-N
XLogP3.68
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
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methyl 4-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylate
CID 79096303
methyl 4-chloro-2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 133279621
methyl 4-chloro-2-(5-ethyl-2-methylmorpholin-4-yl)-1,3-thiazole-5-carboxylate
CID 61424655
methyl 4-chloro-2-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]-1,3-thiazole-5-carboxylate
CID 133281943
methyl 4-chloro-2-[4-(1-hydroxyethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 113234215
2-(4-benzyl-3-propylpiperazin-1-yl)-5-methyl-1,3,4-thiadiazole
CID 133435785
methyl 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-5-carboxylate
CID 61361803
4-chloro-2-[3-(methoxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 106587519
methyl 4-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 63938661
methyl 4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-benzyl-3-ethylpiperazin-1-yl)-4-chloro-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(4-benzyl-3-ethylpiperazin-1-yl)-4-chloro-1,3-thiazole-5-carboxylate (CID 133458534) is methyl 2-(4-benzyl-3-ethylpiperazin-1-yl)-4-chloro-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-benzyl-3-ethylpiperazin-1-yl)-4-chloro-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-benzyl-3-ethylpiperazin-1-yl)-4-chloro-1,3-thiazole-5-carboxylate is CCC1CN(c2nc(Cl)c(C(=O)OC)s2)CCN1Cc1ccccc1.
What is the InChIKey of methyl 2-(4-benzyl-3-ethylpiperazin-1-yl)-4-chloro-1,3-thiazole-5-carboxylate?
The InChIKey is IFNDJLRWHPYQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c1-3-14-12-22(18-20-16(19)15(25-18)17(23)24-2)10-9-21(14)11-13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3.
What are the key properties of methyl 2-(4-benzyl-3-ethylpiperazin-1-yl)-4-chloro-1,3-thiazole-5-carboxylate?
methyl 2-(4-benzyl-3-ethylpiperazin-1-yl)-4-chloro-1,3-thiazole-5-carboxylate has a molecular weight of 379.91 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-benzyl-3-ethylpiperazin-1-yl)-4-chloro-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 133458534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).