2-(3-piperazin-1-ylpropyl)-1,2-benzothiazol-3-one

C14H19N3OS — CID 81434677

IUPAC2-(3-piperazin-1-ylpropyl)-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1CCCN1CCNCC1
InChIInChI=1S/C14H19N3OS/c18-14-12-4-1-2-5-13(12)19-17(14)9-3-8-16-10-6-15-7-11-16/h1-2,4-5,15H,3,6-11H2
InChIKeyGPHUWCZRZJOYKJ-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.36
Rot. Bonds4

About 2-(3-piperazin-1-ylpropyl)-1,2-benzothiazol-3-one

2-(3-piperazin-1-ylpropyl)-1,2-benzothiazol-3-one (PubChem CID 81434677) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-(3-piperazin-1-ylpropyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(3-piperazin-1-ylpropyl)-1,2-benzothiazol-3-one
PubChem CID81434677
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name2-(3-piperazin-1-ylpropyl)-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1CCCN1CCNCC1
InChIInChI=1S/C14H19N3OS/c18-14-12-4-1-2-5-13(12)19-17(14)9-3-8-16-10-6-15-7-11-16/h1-2,4-5,15H,3,6-11H2
InChIKeyGPHUWCZRZJOYKJ-UHFFFAOYSA-N
XLogP1.36
TPSA37.27 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 ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-piperazin-1-ylpropyl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-(3-piperazin-1-ylpropyl)-1,2-benzothiazol-3-one (CID 81434677) is 2-(3-piperazin-1-ylpropyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(3-piperazin-1-ylpropyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(3-piperazin-1-ylpropyl)-1,2-benzothiazol-3-one is O=c1c2ccccc2sn1CCCN1CCNCC1.
What is the InChIKey of 2-(3-piperazin-1-ylpropyl)-1,2-benzothiazol-3-one?
The InChIKey is GPHUWCZRZJOYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c18-14-12-4-1-2-5-13(12)19-17(14)9-3-8-16-10-6-15-7-11-16/h1-2,4-5,15H,3,6-11H2.
What are the key properties of 2-(3-piperazin-1-ylpropyl)-1,2-benzothiazol-3-one?
2-(3-piperazin-1-ylpropyl)-1,2-benzothiazol-3-one has a molecular weight of 277.39 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-piperazin-1-ylpropyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 81434677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).