8-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine

C19H21N3S — CID 22047

IUPAC8-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
SMILESCc1ccc2c(c1)C(N1CCN(C)CC1)=Nc1ccccc1S2
InChIInChI=1S/C19H21N3S/c1-14-7-8-17-15(13-14)19(22-11-9-21(2)10-12-22)20-16-5-3-4-6-18(16)23-17/h3-8,13H,9-12H2,1-2H3
InChIKeyIOEPXYJOHIZYGQ-UHFFFAOYSA-N
MW323.47 g/mol
LogP3.79
Rot. Bonds

About 8-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine

8-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine (PubChem CID 22047) has the molecular formula C19H21N3S and a molecular weight of 323.47 g/mol. Its IUPAC name is 8-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name8-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
PubChem CID22047
Molecular FormulaC19H21N3S
Molecular Weight323.47 g/mol
Exact Mass323.15
IUPAC Name8-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
SMILESCc1ccc2c(c1)C(N1CCN(C)CC1)=Nc1ccccc1S2
InChIInChI=1S/C19H21N3S/c1-14-7-8-17-15(13-14)19(22-11-9-21(2)10-12-22)20-16-5-3-4-6-18(16)23-17/h3-8,13H,9-12H2,1-2H3
InChIKeyIOEPXYJOHIZYGQ-UHFFFAOYSA-N
XLogP3.79
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine?
The IUPAC name of 8-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine (CID 22047) is 8-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine.
What is the SMILES notation for 8-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine?
The canonical SMILES for 8-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine is Cc1ccc2c(c1)C(N1CCN(C)CC1)=Nc1ccccc1S2.
What is the InChIKey of 8-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine?
The InChIKey is IOEPXYJOHIZYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S/c1-14-7-8-17-15(13-14)19(22-11-9-21(2)10-12-22)20-16-5-3-4-6-18(16)23-17/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 8-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine?
8-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine has a molecular weight of 323.47 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine is sourced from PubChem (CID 22047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).