6-(4-methylpiperazin-1-yl)-3-methylsulfanyl-11H-benzo[b][1,4]benzodiazepine

C19H22N4S — CID 135508765

IUPAC6-(4-methylpiperazin-1-yl)-3-methylsulfanyl-11H-benzo[b][1,4]benzodiazepine
SMILESCSc1ccc2c(c1)N=C(N1CCN(C)CC1)c1ccccc1N2
InChIInChI=1S/C19H22N4S/c1-22-9-11-23(12-10-22)19-15-5-3-4-6-16(15)20-17-8-7-14(24-2)13-18(17)21-19/h3-8,13,20H,9-12H2,1-2H3
InChIKeyQOQKXZGIIJADEB-UHFFFAOYSA-N
MW338.48 g/mol
LogP3.79
Rot. Bonds1

About 6-(4-methylpiperazin-1-yl)-3-methylsulfanyl-11H-benzo[b][1,4]benzodiazepine

6-(4-methylpiperazin-1-yl)-3-methylsulfanyl-11H-benzo[b][1,4]benzodiazepine (PubChem CID 135508765) has the molecular formula C19H22N4S and a molecular weight of 338.48 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-3-methylsulfanyl-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-3-methylsulfanyl-11H-benzo[b][1,4]benzodiazepine
PubChem CID135508765
Molecular FormulaC19H22N4S
Molecular Weight338.48 g/mol
Exact Mass338.16
IUPAC Name6-(4-methylpiperazin-1-yl)-3-methylsulfanyl-11H-benzo[b][1,4]benzodiazepine
SMILESCSc1ccc2c(c1)N=C(N1CCN(C)CC1)c1ccccc1N2
InChIInChI=1S/C19H22N4S/c1-22-9-11-23(12-10-22)19-15-5-3-4-6-16(15)20-17-8-7-14(24-2)13-18(17)21-19/h3-8,13,20H,9-12H2,1-2H3
InChIKeyQOQKXZGIIJADEB-UHFFFAOYSA-N
XLogP3.79
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)-3-methylsulfanyl-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-3-methylsulfanyl-11H-benzo[b][1,4]benzodiazepine (CID 135508765) is 6-(4-methylpiperazin-1-yl)-3-methylsulfanyl-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-3-methylsulfanyl-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-3-methylsulfanyl-11H-benzo[b][1,4]benzodiazepine is CSc1ccc2c(c1)N=C(N1CCN(C)CC1)c1ccccc1N2.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-3-methylsulfanyl-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is QOQKXZGIIJADEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4S/c1-22-9-11-23(12-10-22)19-15-5-3-4-6-16(15)20-17-8-7-14(24-2)13-18(17)21-19/h3-8,13,20H,9-12H2,1-2H3.
What are the key properties of 6-(4-methylpiperazin-1-yl)-3-methylsulfanyl-11H-benzo[b][1,4]benzodiazepine?
6-(4-methylpiperazin-1-yl)-3-methylsulfanyl-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 338.48 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-3-methylsulfanyl-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 135508765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).