5-(1,3-benzodioxol-5-yl)-2-piperazin-1-yl-6H-1,3,4-thiadiazine;dihydrochloride

C14H18Cl2N4O2S — CID 71779236

IUPAC5-(1,3-benzodioxol-5-yl)-2-piperazin-1-yl-6H-1,3,4-thiadiazine;dihydrochloride
SMILESCl.Cl.c1cc2c(cc1C1=NN=C(N3CCNCC3)SC1)OCO2
InChIInChI=1S/C14H16N4O2S.2ClH/c1-2-12-13(20-9-19-12)7-10(1)11-8-21-14(17-16-11)18-5-3-15-4-6-18;;/h1-2,7,15H,3-6,8-9H2;2*1H
InChIKeyAIRLCUHRPSOHIV-UHFFFAOYSA-N
MW377.30 g/mol
LogP1.97
Rot. Bonds1

About 5-(1,3-benzodioxol-5-yl)-2-piperazin-1-yl-6H-1,3,4-thiadiazine;dihydrochloride

5-(1,3-benzodioxol-5-yl)-2-piperazin-1-yl-6H-1,3,4-thiadiazine;dihydrochloride (PubChem CID 71779236) has the molecular formula C14H18Cl2N4O2S and a molecular weight of 377.30 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-2-piperazin-1-yl-6H-1,3,4-thiadiazine;dihydrochloride.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-2-piperazin-1-yl-6H-1,3,4-thiadiazine;dihydrochloride
PubChem CID71779236
Molecular FormulaC14H18Cl2N4O2S
Molecular Weight377.30 g/mol
Exact Mass376.05
IUPAC Name5-(1,3-benzodioxol-5-yl)-2-piperazin-1-yl-6H-1,3,4-thiadiazine;dihydrochloride
SMILESCl.Cl.c1cc2c(cc1C1=NN=C(N3CCNCC3)SC1)OCO2
InChIInChI=1S/C14H16N4O2S.2ClH/c1-2-12-13(20-9-19-12)7-10(1)11-8-21-14(17-16-11)18-5-3-15-4-6-18;;/h1-2,7,15H,3-6,8-9H2;2*1H
InChIKeyAIRLCUHRPSOHIV-UHFFFAOYSA-N
XLogP1.97
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-2-piperazin-1-yl-6H-1,3,4-thiadiazine;dihydrochloride?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-2-piperazin-1-yl-6H-1,3,4-thiadiazine;dihydrochloride (CID 71779236) is 5-(1,3-benzodioxol-5-yl)-2-piperazin-1-yl-6H-1,3,4-thiadiazine;dihydrochloride.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-2-piperazin-1-yl-6H-1,3,4-thiadiazine;dihydrochloride?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-2-piperazin-1-yl-6H-1,3,4-thiadiazine;dihydrochloride is Cl.Cl.c1cc2c(cc1C1=NN=C(N3CCNCC3)SC1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-2-piperazin-1-yl-6H-1,3,4-thiadiazine;dihydrochloride?
The InChIKey is AIRLCUHRPSOHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S.2ClH/c1-2-12-13(20-9-19-12)7-10(1)11-8-21-14(17-16-11)18-5-3-15-4-6-18;;/h1-2,7,15H,3-6,8-9H2;2*1H.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-2-piperazin-1-yl-6H-1,3,4-thiadiazine;dihydrochloride?
5-(1,3-benzodioxol-5-yl)-2-piperazin-1-yl-6H-1,3,4-thiadiazine;dihydrochloride has a molecular weight of 377.30 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-2-piperazin-1-yl-6H-1,3,4-thiadiazine;dihydrochloride is sourced from PubChem (CID 71779236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).