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'}

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Related Compounds

2-amino-6-[3-(4-amino-2-methoxyanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol
CID 138714136
4-(3-piperazin-1-ylprop-1-ynyl)-1,2-thiazole
CID 164648652
6-(4-aminobut-1-ynyl)-2-methyl-1,3-benzothiazol-4-ol
CID 165011669
1-[3-(2,3,5,6-tetramethylphenyl)prop-2-ynyl]piperazine
CID 60799948
1-[3-(1,3-dihydro-2-benzofuran-5-yl)prop-2-ynyl]piperazine
CID 63019189
N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-4-fluorophenyl]methyl]ethenesulfonamide
CID 138713874
N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-2-chlorophenyl]methyl]-2-cyclopentylacetamide
CID 138714075
3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynamide
CID 165057903
1-[3-(5-fluoro-2-methylphenyl)prop-2-ynyl]piperazine
CID 60799773
2-amino-6-tert-butylsulfanyl-1,3-benzothiazol-4-ol
CID 138714038
N-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]ethenesulfonamide
CID 165090846
4-(2-piperazin-1-ylethyl)-1,3-thiazol-2-amine
CID 82508561

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).