8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine;hydrochloride

C18H19Cl2N3S — CID 138399673

IUPAC8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine;hydrochloride
SMILESCN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1.Cl
InChIInChI=1S/C18H18ClN3S.ClH/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18;/h2-7,12H,8-11H2,1H3;1H
InChIKeyHBBGEMOWBPOXIL-UHFFFAOYSA-N
MW380.34 g/mol
LogP4.55
Rot. Bonds

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

8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine;hydrochloride (PubChem CID 138399673) has the molecular formula C18H19Cl2N3S and a molecular weight of 380.34 g/mol. Its IUPAC name is 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine;hydrochloride.

Molecular Properties

Compound Name8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine;hydrochloride
PubChem CID138399673
Molecular FormulaC18H19Cl2N3S
Molecular Weight380.34 g/mol
Exact Mass379.07
IUPAC Name8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine;hydrochloride
SMILESCN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1.Cl
InChIInChI=1S/C18H18ClN3S.ClH/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18;/h2-7,12H,8-11H2,1H3;1H
InChIKeyHBBGEMOWBPOXIL-UHFFFAOYSA-N
XLogP4.55
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-chloro-6-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,4]benzothiazepine
CID 10360174
[6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepin-8-yl] trifluoromethanesulfonate
CID 10049758
CID 159628919
CID 159628919
1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone
CID 44546073
6-[4-[(Z)-but-2-en-2-yl]piperazin-1-yl]benzo[b][1,4]benzothiazepine
CID 68537476
2-[2-[4-(8-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol
CID 70876181
7-chloro-2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzoxazepine
CID 10904166
2-[2-[4-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl]piperazin-1-yl]ethoxy]ethanol
CID 125344076
1-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine
CID 12703423
1-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]-2,2,2-trifluoroethanone
CID 91695433
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;methanamine;propane
CID 145486654
1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,4-dimethylpiperidine-2,6-dione
CID 71151783

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine;hydrochloride?
The IUPAC name of 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine;hydrochloride (CID 138399673) is 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine;hydrochloride.
What is the SMILES notation for 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine;hydrochloride?
The canonical SMILES for 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine;hydrochloride is CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1.Cl.
What is the InChIKey of 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine;hydrochloride?
The InChIKey is HBBGEMOWBPOXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3S.ClH/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18;/h2-7,12H,8-11H2,1H3;1H.
What are the key properties of 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine;hydrochloride?
8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine;hydrochloride has a molecular weight of 380.34 g/mol, XLogP of 4.55, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine;hydrochloride is sourced from PubChem (CID 138399673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).