6-ethoxy-2-(piperazin-1-ylmethyl)-1,3-benzothiazole

C14H19N3OS — CID 79518989

IUPAC6-ethoxy-2-(piperazin-1-ylmethyl)-1,3-benzothiazole
SMILESCCOc1ccc2nc(CN3CCNCC3)sc2c1
InChIInChI=1S/C14H19N3OS/c1-2-18-11-3-4-12-13(9-11)19-14(16-12)10-17-7-5-15-6-8-17/h3-4,9,15H,2,5-8,10H2,1H3
InChIKeyWUNPPHDEXHERTE-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.10
Rot. Bonds4

About 6-ethoxy-2-(piperazin-1-ylmethyl)-1,3-benzothiazole

6-ethoxy-2-(piperazin-1-ylmethyl)-1,3-benzothiazole (PubChem CID 79518989) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 6-ethoxy-2-(piperazin-1-ylmethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-ethoxy-2-(piperazin-1-ylmethyl)-1,3-benzothiazole
PubChem CID79518989
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name6-ethoxy-2-(piperazin-1-ylmethyl)-1,3-benzothiazole
SMILESCCOc1ccc2nc(CN3CCNCC3)sc2c1
InChIInChI=1S/C14H19N3OS/c1-2-18-11-3-4-12-13(9-11)19-14(16-12)10-17-7-5-15-6-8-17/h3-4,9,15H,2,5-8,10H2,1H3
InChIKeyWUNPPHDEXHERTE-UHFFFAOYSA-N
XLogP2.10
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-(piperazin-1-ylmethyl)-1,3-benzothiazole?
The IUPAC name of 6-ethoxy-2-(piperazin-1-ylmethyl)-1,3-benzothiazole (CID 79518989) is 6-ethoxy-2-(piperazin-1-ylmethyl)-1,3-benzothiazole.
What is the SMILES notation for 6-ethoxy-2-(piperazin-1-ylmethyl)-1,3-benzothiazole?
The canonical SMILES for 6-ethoxy-2-(piperazin-1-ylmethyl)-1,3-benzothiazole is CCOc1ccc2nc(CN3CCNCC3)sc2c1.
What is the InChIKey of 6-ethoxy-2-(piperazin-1-ylmethyl)-1,3-benzothiazole?
The InChIKey is WUNPPHDEXHERTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-2-18-11-3-4-12-13(9-11)19-14(16-12)10-17-7-5-15-6-8-17/h3-4,9,15H,2,5-8,10H2,1H3.
What are the key properties of 6-ethoxy-2-(piperazin-1-ylmethyl)-1,3-benzothiazole?
6-ethoxy-2-(piperazin-1-ylmethyl)-1,3-benzothiazole has a molecular weight of 277.39 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-(piperazin-1-ylmethyl)-1,3-benzothiazole is sourced from PubChem (CID 79518989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).