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

C18H23N3O3S — CID 162734029

IUPACethyl 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCN(Cc3ccccc3OC)CC2)n1
InChIInChI=1S/C18H23N3O3S/c1-3-24-17(22)15-13-25-18(19-15)21-10-8-20(9-11-21)12-14-6-4-5-7-16(14)23-2/h4-7,13H,3,8-12H2,1-2H3
InChIKeyAJVTYJMYHIHKLY-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.65
Rot. Bonds6

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

ethyl 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 162734029) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is ethyl 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID162734029
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Nameethyl 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCN(Cc3ccccc3OC)CC2)n1
InChIInChI=1S/C18H23N3O3S/c1-3-24-17(22)15-13-25-18(19-15)21-10-8-20(9-11-21)12-14-6-4-5-7-16(14)23-2/h4-7,13H,3,8-12H2,1-2H3
InChIKeyAJVTYJMYHIHKLY-UHFFFAOYSA-N
XLogP2.65
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate (CID 162734029) is ethyl 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N2CCN(Cc3ccccc3OC)CC2)n1.
What is the InChIKey of ethyl 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is AJVTYJMYHIHKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-3-24-17(22)15-13-25-18(19-15)21-10-8-20(9-11-21)12-14-6-4-5-7-16(14)23-2/h4-7,13H,3,8-12H2,1-2H3.
What are the key properties of ethyl 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 361.47 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 162734029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).