3-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C21H25N3O4S — CID 110220230

IUPAC3-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCc1cc2c(cc1CN1CCC(C3Nc4ccccc4S(=O)(=O)N3)CC1)OCO2
InChIInChI=1S/C21H25N3O4S/c1-14-10-18-19(28-13-27-18)11-16(14)12-24-8-6-15(7-9-24)21-22-17-4-2-3-5-20(17)29(25,26)23-21/h2-5,10-11,15,21-23H,6-9,12-13H2,1H3
InChIKeyMVYTVCBNRMSMAV-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.67
Rot. Bonds3

About 3-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 110220230) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 3-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID110220230
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name3-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCc1cc2c(cc1CN1CCC(C3Nc4ccccc4S(=O)(=O)N3)CC1)OCO2
InChIInChI=1S/C21H25N3O4S/c1-14-10-18-19(28-13-27-18)11-16(14)12-24-8-6-15(7-9-24)21-22-17-4-2-3-5-20(17)29(25,26)23-21/h2-5,10-11,15,21-23H,6-9,12-13H2,1H3
InChIKeyMVYTVCBNRMSMAV-UHFFFAOYSA-N
XLogP2.67
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 110220230) is 3-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide is Cc1cc2c(cc1CN1CCC(C3Nc4ccccc4S(=O)(=O)N3)CC1)OCO2.
What is the InChIKey of 3-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is MVYTVCBNRMSMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-14-10-18-19(28-13-27-18)11-16(14)12-24-8-6-15(7-9-24)21-22-17-4-2-3-5-20(17)29(25,26)23-21/h2-5,10-11,15,21-23H,6-9,12-13H2,1H3.
What are the key properties of 3-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 415.52 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 110220230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).