2-amino-6-(3-piperazin-1-ylprop-1-ynyl)-1,3-benzothiazol-4-ol

C14H16N4OS — CID 138713798

IUPAC2-amino-6-(3-piperazin-1-ylprop-1-ynyl)-1,3-benzothiazol-4-ol
SMILESNc1nc2c(O)cc(C#CCN3CCNCC3)cc2s1
InChIInChI=1S/C14H16N4OS/c15-14-17-13-11(19)8-10(9-12(13)20-14)2-1-5-18-6-3-16-4-7-18/h8-9,16,19H,3-7H2,(H2,15,17)
InChIKeyNVTSJOLXAOYQRY-UHFFFAOYSA-N
MW288.38 g/mol
LogP0.84
Rot. Bonds1

About 2-amino-6-(3-piperazin-1-ylprop-1-ynyl)-1,3-benzothiazol-4-ol

2-amino-6-(3-piperazin-1-ylprop-1-ynyl)-1,3-benzothiazol-4-ol (PubChem CID 138713798) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 2-amino-6-(3-piperazin-1-ylprop-1-ynyl)-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name2-amino-6-(3-piperazin-1-ylprop-1-ynyl)-1,3-benzothiazol-4-ol
PubChem CID138713798
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name2-amino-6-(3-piperazin-1-ylprop-1-ynyl)-1,3-benzothiazol-4-ol
SMILESNc1nc2c(O)cc(C#CCN3CCNCC3)cc2s1
InChIInChI=1S/C14H16N4OS/c15-14-17-13-11(19)8-10(9-12(13)20-14)2-1-5-18-6-3-16-4-7-18/h8-9,16,19H,3-7H2,(H2,15,17)
InChIKeyNVTSJOLXAOYQRY-UHFFFAOYSA-N
XLogP0.84
TPSA74.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-amino-6-(3-piperazin-1-ylprop-1-ynyl)-1,3-benzothiazol-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 138713918
CID 138713918
CID 138714115
CID 138714115
CID 11310854
CID 11310854
CID 69278944
CID 69278944
CID 69279545
CID 69279545
CID 90707739
CID 90707739
CID 138713759
CID 138713759
CID 138713772
CID 138713772
CID 138713868
CID 138713868
CID 138713874
CID 138713874
CID 138713899
CID 138713899
CID 138713902
CID 138713902

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(3-piperazin-1-ylprop-1-ynyl)-1,3-benzothiazol-4-ol?
The IUPAC name of 2-amino-6-(3-piperazin-1-ylprop-1-ynyl)-1,3-benzothiazol-4-ol (CID 138713798) is 2-amino-6-(3-piperazin-1-ylprop-1-ynyl)-1,3-benzothiazol-4-ol.
What is the SMILES notation for 2-amino-6-(3-piperazin-1-ylprop-1-ynyl)-1,3-benzothiazol-4-ol?
The canonical SMILES for 2-amino-6-(3-piperazin-1-ylprop-1-ynyl)-1,3-benzothiazol-4-ol is Nc1nc2c(O)cc(C#CCN3CCNCC3)cc2s1.
What is the InChIKey of 2-amino-6-(3-piperazin-1-ylprop-1-ynyl)-1,3-benzothiazol-4-ol?
The InChIKey is NVTSJOLXAOYQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c15-14-17-13-11(19)8-10(9-12(13)20-14)2-1-5-18-6-3-16-4-7-18/h8-9,16,19H,3-7H2,(H2,15,17).
What are the key properties of 2-amino-6-(3-piperazin-1-ylprop-1-ynyl)-1,3-benzothiazol-4-ol?
2-amino-6-(3-piperazin-1-ylprop-1-ynyl)-1,3-benzothiazol-4-ol has a molecular weight of 288.38 g/mol, XLogP of 0.84, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(3-piperazin-1-ylprop-1-ynyl)-1,3-benzothiazol-4-ol is sourced from PubChem (CID 138713798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).