ethyl 2-[2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate

C18H26N6O3S — CID 26411483

IUPACethyl 2-[2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CCNC(=O)c2cn(CCN3CCCCC3)nn2)n1
InChIInChI=1S/C18H26N6O3S/c1-2-27-18(26)15-13-28-16(20-15)6-7-19-17(25)14-12-24(22-21-14)11-10-23-8-4-3-5-9-23/h12-13H,2-11H2,1H3,(H,19,25)
InChIKeyOSJVKUXJTAUFIB-UHFFFAOYSA-N
MW406.51 g/mol
LogP1.37
Rot. Bonds9

About ethyl 2-[2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate

ethyl 2-[2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate (PubChem CID 26411483) has the molecular formula C18H26N6O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is ethyl 2-[2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate
PubChem CID26411483
Molecular FormulaC18H26N6O3S
Molecular Weight406.51 g/mol
Exact Mass406.18
IUPAC Nameethyl 2-[2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CCNC(=O)c2cn(CCN3CCCCC3)nn2)n1
InChIInChI=1S/C18H26N6O3S/c1-2-27-18(26)15-13-28-16(20-15)6-7-19-17(25)14-12-24(22-21-14)11-10-23-8-4-3-5-9-23/h12-13H,2-11H2,1H3,(H,19,25)
InChIKeyOSJVKUXJTAUFIB-UHFFFAOYSA-N
XLogP1.37
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate (CID 26411483) is ethyl 2-[2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CCNC(=O)c2cn(CCN3CCCCC3)nn2)n1.
What is the InChIKey of ethyl 2-[2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate?
The InChIKey is OSJVKUXJTAUFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3S/c1-2-27-18(26)15-13-28-16(20-15)6-7-19-17(25)14-12-24(22-21-14)11-10-23-8-4-3-5-9-23/h12-13H,2-11H2,1H3,(H,19,25).
What are the key properties of ethyl 2-[2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 406.51 g/mol, XLogP of 1.37, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 26411483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).