ethyl 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate

C19H25N3O2S — CID 3011135

IUPACethyl 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCN(Cc3cc(C)ccc3C)CC2)n1
InChIInChI=1S/C19H25N3O2S/c1-4-24-18(23)17-13-25-19(20-17)22-9-7-21(8-10-22)12-16-11-14(2)5-6-15(16)3/h5-6,11,13H,4,7-10,12H2,1-3H3
InChIKeyDXUMWGIKYXNZEM-UHFFFAOYSA-N
MW359.50 g/mol
LogP3.26
Rot. Bonds5

About ethyl 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 3011135) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is ethyl 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID3011135
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Nameethyl 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCN(Cc3cc(C)ccc3C)CC2)n1
InChIInChI=1S/C19H25N3O2S/c1-4-24-18(23)17-13-25-19(20-17)22-9-7-21(8-10-22)12-16-11-14(2)5-6-15(16)3/h5-6,11,13H,4,7-10,12H2,1-3H3
InChIKeyDXUMWGIKYXNZEM-UHFFFAOYSA-N
XLogP3.26
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate (CID 3011135) is ethyl 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N2CCN(Cc3cc(C)ccc3C)CC2)n1.
What is the InChIKey of ethyl 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is DXUMWGIKYXNZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-4-24-18(23)17-13-25-19(20-17)22-9-7-21(8-10-22)12-16-11-14(2)5-6-15(16)3/h5-6,11,13H,4,7-10,12H2,1-3H3.
What are the key properties of ethyl 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 359.50 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3011135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).