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

C12H15N3S — CID 96811032

IUPAC3-(piperazin-1-ylmethyl)-1,2-benzothiazole
SMILESc1ccc2c(CN3CCNCC3)nsc2c1
InChIInChI=1S/C12H15N3S/c1-2-4-12-10(3-1)11(14-16-12)9-15-7-5-13-6-8-15/h1-4,13H,5-9H2
InChIKeyBWCPGJMNONYHNI-UHFFFAOYSA-N
MW233.34 g/mol
LogP1.70
Rot. Bonds2

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

3-(piperazin-1-ylmethyl)-1,2-benzothiazole (PubChem CID 96811032) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 3-(piperazin-1-ylmethyl)-1,2-benzothiazole.

Molecular Properties

Compound Name3-(piperazin-1-ylmethyl)-1,2-benzothiazole
PubChem CID96811032
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name3-(piperazin-1-ylmethyl)-1,2-benzothiazole
SMILESc1ccc2c(CN3CCNCC3)nsc2c1
InChIInChI=1S/C12H15N3S/c1-2-4-12-10(3-1)11(14-16-12)9-15-7-5-13-6-8-15/h1-4,13H,5-9H2
InChIKeyBWCPGJMNONYHNI-UHFFFAOYSA-N
XLogP1.70
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(piperazin-1-ylmethyl)-1,2-benzothiazole?
The IUPAC name of 3-(piperazin-1-ylmethyl)-1,2-benzothiazole (CID 96811032) is 3-(piperazin-1-ylmethyl)-1,2-benzothiazole.
What is the SMILES notation for 3-(piperazin-1-ylmethyl)-1,2-benzothiazole?
The canonical SMILES for 3-(piperazin-1-ylmethyl)-1,2-benzothiazole is c1ccc2c(CN3CCNCC3)nsc2c1.
What is the InChIKey of 3-(piperazin-1-ylmethyl)-1,2-benzothiazole?
The InChIKey is BWCPGJMNONYHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-2-4-12-10(3-1)11(14-16-12)9-15-7-5-13-6-8-15/h1-4,13H,5-9H2.
What are the key properties of 3-(piperazin-1-ylmethyl)-1,2-benzothiazole?
3-(piperazin-1-ylmethyl)-1,2-benzothiazole has a molecular weight of 233.34 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperazin-1-ylmethyl)-1,2-benzothiazole is sourced from PubChem (CID 96811032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).