1-[4-(1,3-benzothiazol-2-yldisulfanyl)piperazin-1-yl]propan-2-ol

C14H19N3OS3 — CID 132988816

IUPAC1-[4-(1,3-benzothiazol-2-yldisulfanyl)piperazin-1-yl]propan-2-ol
SMILESCC(O)CN1CCN(SSc2nc3ccccc3s2)CC1
InChIInChI=1S/C14H19N3OS3/c1-11(18)10-16-6-8-17(9-7-16)21-20-14-15-12-4-2-3-5-13(12)19-14/h2-5,11,18H,6-10H2,1H3
InChIKeyGGJSHWULCZFVSB-UHFFFAOYSA-N
MW341.53 g/mol
LogP2.95
Rot. Bonds5

About 1-[4-(1,3-benzothiazol-2-yldisulfanyl)piperazin-1-yl]propan-2-ol

1-[4-(1,3-benzothiazol-2-yldisulfanyl)piperazin-1-yl]propan-2-ol (PubChem CID 132988816) has the molecular formula C14H19N3OS3 and a molecular weight of 341.53 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yldisulfanyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yldisulfanyl)piperazin-1-yl]propan-2-ol
PubChem CID132988816
Molecular FormulaC14H19N3OS3
Molecular Weight341.53 g/mol
Exact Mass341.07
IUPAC Name1-[4-(1,3-benzothiazol-2-yldisulfanyl)piperazin-1-yl]propan-2-ol
SMILESCC(O)CN1CCN(SSc2nc3ccccc3s2)CC1
InChIInChI=1S/C14H19N3OS3/c1-11(18)10-16-6-8-17(9-7-16)21-20-14-15-12-4-2-3-5-13(12)19-14/h2-5,11,18H,6-10H2,1H3
InChIKeyGGJSHWULCZFVSB-UHFFFAOYSA-N
XLogP2.95
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.53
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzothiazol-2-yl-[4-(2-hydroxypropyl)piperazin-1-yl]methanone;hydrochloride
CID 71783267
(2R)-1-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol
CID 95606777
2-[(4-benzhydrylpiperazin-1-yl)methylsulfanyl]-1,3-benzothiazole
CID 4212167
N-(1,3-benzothiazol-2-yldisulfanyl)-N-propan-2-ylpropan-2-amine
CID 21441515
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone
CID 90603326
2-[[(E)-2-methylbut-2-enyl]trisulfanyl]-1,3-benzothiazole
CID 137470114
2-(4-methylpent-3-en-2-yldisulfanyl)-1,3-benzothiazole
CID 13131245
2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole
CID 17390776
N-(1-piperidin-1-ylpropan-2-yl)-1,3-benzothiazol-2-amine
CID 54937957
2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole
CID 118036989
N-(1,3-benzothiazol-2-ylsulfanyl)butan-2-amine
CID 21196958
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yldisulfanyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yldisulfanyl)piperazin-1-yl]propan-2-ol (CID 132988816) is 1-[4-(1,3-benzothiazol-2-yldisulfanyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yldisulfanyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yldisulfanyl)piperazin-1-yl]propan-2-ol is CC(O)CN1CCN(SSc2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yldisulfanyl)piperazin-1-yl]propan-2-ol?
The InChIKey is GGJSHWULCZFVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS3/c1-11(18)10-16-6-8-17(9-7-16)21-20-14-15-12-4-2-3-5-13(12)19-14/h2-5,11,18H,6-10H2,1H3.
What are the key properties of 1-[4-(1,3-benzothiazol-2-yldisulfanyl)piperazin-1-yl]propan-2-ol?
1-[4-(1,3-benzothiazol-2-yldisulfanyl)piperazin-1-yl]propan-2-ol has a molecular weight of 341.53 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yldisulfanyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 132988816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).