1,3-benzodioxol-5-yl-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methanone

C14H14N4O3S — CID 126851136

IUPAC1,3-benzodioxol-5-yl-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(c2cnsn2)CC1
InChIInChI=1S/C14H14N4O3S/c19-14(10-1-2-11-12(7-10)21-9-20-11)18-5-3-17(4-6-18)13-8-15-22-16-13/h1-2,7-8H,3-6,9H2
InChIKeyCMSGYKVCXZWHOC-UHFFFAOYSA-N
MW318.36 g/mol
LogP1.23
Rot. Bonds2

About 1,3-benzodioxol-5-yl-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methanone (PubChem CID 126851136) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methanone
PubChem CID126851136
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name1,3-benzodioxol-5-yl-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(c2cnsn2)CC1
InChIInChI=1S/C14H14N4O3S/c19-14(10-1-2-11-12(7-10)21-9-20-11)18-5-3-17(4-6-18)13-8-15-22-16-13/h1-2,7-8H,3-6,9H2
InChIKeyCMSGYKVCXZWHOC-UHFFFAOYSA-N
XLogP1.23
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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1,3-benzodioxol-5-yl-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]methanone
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1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
1,3-benzodioxol-5-yl-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 133309338
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CID 36886342
5-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]pyrazine-2-carboxylic acid
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CID 108537024
1,3-benzodioxol-5-yl-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 133433503
1,3-benzodioxol-5-yl-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 798083
2-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 120549237
1,3-benzodioxol-5-yl-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methanone (CID 126851136) is 1,3-benzodioxol-5-yl-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCN(c2cnsn2)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methanone?
The InChIKey is CMSGYKVCXZWHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S/c19-14(10-1-2-11-12(7-10)21-9-20-11)18-5-3-17(4-6-18)13-8-15-22-16-13/h1-2,7-8H,3-6,9H2.
What are the key properties of 1,3-benzodioxol-5-yl-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methanone has a molecular weight of 318.36 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 126851136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).