6-methyl-11-(2-piperazin-1-ylethoxy)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide

C20H25N3O3S — CID 3074223

IUPAC6-methyl-11-(2-piperazin-1-ylethoxy)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide
SMILESCN1c2ccccc2C(OCCN2CCNCC2)c2ccccc2S1(=O)=O
InChIInChI=1S/C20H25N3O3S/c1-22-18-8-4-2-6-16(18)20(26-15-14-23-12-10-21-11-13-23)17-7-3-5-9-19(17)27(22,24)25/h2-9,20-21H,10-15H2,1H3
InChIKeyMZHAKRBWNZMIEC-UHFFFAOYSA-N
MW387.51 g/mol
LogP1.84
Rot. Bonds4

About 6-methyl-11-(2-piperazin-1-ylethoxy)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide

6-methyl-11-(2-piperazin-1-ylethoxy)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide (PubChem CID 3074223) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 6-methyl-11-(2-piperazin-1-ylethoxy)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide.

Molecular Properties

Compound Name6-methyl-11-(2-piperazin-1-ylethoxy)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide
PubChem CID3074223
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name6-methyl-11-(2-piperazin-1-ylethoxy)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide
SMILESCN1c2ccccc2C(OCCN2CCNCC2)c2ccccc2S1(=O)=O
InChIInChI=1S/C20H25N3O3S/c1-22-18-8-4-2-6-16(18)20(26-15-14-23-12-10-21-11-13-23)17-7-3-5-9-19(17)27(22,24)25/h2-9,20-21H,10-15H2,1H3
InChIKeyMZHAKRBWNZMIEC-UHFFFAOYSA-N
XLogP1.84
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-11-(2-piperazin-1-ylethoxy)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide?
The IUPAC name of 6-methyl-11-(2-piperazin-1-ylethoxy)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide (CID 3074223) is 6-methyl-11-(2-piperazin-1-ylethoxy)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide.
What is the SMILES notation for 6-methyl-11-(2-piperazin-1-ylethoxy)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide?
The canonical SMILES for 6-methyl-11-(2-piperazin-1-ylethoxy)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide is CN1c2ccccc2C(OCCN2CCNCC2)c2ccccc2S1(=O)=O.
What is the InChIKey of 6-methyl-11-(2-piperazin-1-ylethoxy)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide?
The InChIKey is MZHAKRBWNZMIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-22-18-8-4-2-6-16(18)20(26-15-14-23-12-10-21-11-13-23)17-7-3-5-9-19(17)27(22,24)25/h2-9,20-21H,10-15H2,1H3.
What are the key properties of 6-methyl-11-(2-piperazin-1-ylethoxy)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide?
6-methyl-11-(2-piperazin-1-ylethoxy)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide has a molecular weight of 387.51 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-11-(2-piperazin-1-ylethoxy)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide is sourced from PubChem (CID 3074223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).