ethyl 1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate

C18H20N6O3S — CID 155569474

IUPACethyl 1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(=O)N2CCN(c3nc4ccccc4s3)CC2)nn1
InChIInChI=1S/C18H20N6O3S/c1-2-27-17(26)14-11-24(21-20-14)12-16(25)22-7-9-23(10-8-22)18-19-13-5-3-4-6-15(13)28-18/h3-6,11H,2,7-10,12H2,1H3
InChIKeySYDBYVRNGARTPC-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.41
Rot. Bonds5

About ethyl 1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate

ethyl 1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate (PubChem CID 155569474) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is ethyl 1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate
PubChem CID155569474
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC Nameethyl 1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(=O)N2CCN(c3nc4ccccc4s3)CC2)nn1
InChIInChI=1S/C18H20N6O3S/c1-2-27-17(26)14-11-24(21-20-14)12-16(25)22-7-9-23(10-8-22)18-19-13-5-3-4-6-15(13)28-18/h3-6,11H,2,7-10,12H2,1H3
InChIKeySYDBYVRNGARTPC-UHFFFAOYSA-N
XLogP1.41
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate (CID 155569474) is ethyl 1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate is CCOC(=O)c1cn(CC(=O)N2CCN(c3nc4ccccc4s3)CC2)nn1.
What is the InChIKey of ethyl 1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is SYDBYVRNGARTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-2-27-17(26)14-11-24(21-20-14)12-16(25)22-7-9-23(10-8-22)18-19-13-5-3-4-6-15(13)28-18/h3-6,11H,2,7-10,12H2,1H3.
What are the key properties of ethyl 1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate?
ethyl 1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 155569474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).