[5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-benzylpiperazin-1-yl)methanone

C23H24N4O5S — CID 22515266

IUPAC[5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-benzylpiperazin-1-yl)methanone
SMILESCN1C(C(=O)N2CCN(Cc3ccccc3)CC2)=CC(c2ccc3c(c2)OCO3)=NS1(=O)=O
InChIInChI=1S/C23H24N4O5S/c1-25-20(23(28)27-11-9-26(10-12-27)15-17-5-3-2-4-6-17)14-19(24-33(25,29)30)18-7-8-21-22(13-18)32-16-31-21/h2-8,13-14H,9-12,15-16H2,1H3
InChIKeyMIMFWQMEVRRWDD-UHFFFAOYSA-N
MW468.54 g/mol
LogP1.62
Rot. Bonds4

About [5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-benzylpiperazin-1-yl)methanone

[5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-benzylpiperazin-1-yl)methanone (PubChem CID 22515266) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-benzylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-benzylpiperazin-1-yl)methanone
PubChem CID22515266
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name[5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-benzylpiperazin-1-yl)methanone
SMILESCN1C(C(=O)N2CCN(Cc3ccccc3)CC2)=CC(c2ccc3c(c2)OCO3)=NS1(=O)=O
InChIInChI=1S/C23H24N4O5S/c1-25-20(23(28)27-11-9-26(10-12-27)15-17-5-3-2-4-6-17)14-19(24-33(25,29)30)18-7-8-21-22(13-18)32-16-31-21/h2-8,13-14H,9-12,15-16H2,1H3
InChIKeyMIMFWQMEVRRWDD-UHFFFAOYSA-N
XLogP1.62
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-benzylpiperazin-1-yl)methanone?
The IUPAC name of [5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-benzylpiperazin-1-yl)methanone (CID 22515266) is [5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-benzylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-benzylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-benzylpiperazin-1-yl)methanone is CN1C(C(=O)N2CCN(Cc3ccccc3)CC2)=CC(c2ccc3c(c2)OCO3)=NS1(=O)=O.
What is the InChIKey of [5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-benzylpiperazin-1-yl)methanone?
The InChIKey is MIMFWQMEVRRWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-25-20(23(28)27-11-9-26(10-12-27)15-17-5-3-2-4-6-17)14-19(24-33(25,29)30)18-7-8-21-22(13-18)32-16-31-21/h2-8,13-14H,9-12,15-16H2,1H3.
What are the key properties of [5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-benzylpiperazin-1-yl)methanone?
[5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-benzylpiperazin-1-yl)methanone has a molecular weight of 468.54 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-benzylpiperazin-1-yl)methanone is sourced from PubChem (CID 22515266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).