9-methyl-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine

C21H22N4S — CID 135816409

IUPAC9-methyl-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine
SMILESCc1ccc2c(c1)N=C(N1CCN(C)CC1)c1c(sc3ccccc13)N2
InChIInChI=1S/C21H22N4S/c1-14-7-8-16-17(13-14)22-20(25-11-9-24(2)10-12-25)19-15-5-3-4-6-18(15)26-21(19)23-16/h3-8,13,23H,9-12H2,1-2H3
InChIKeyJPMWEGWVYPOXBE-UHFFFAOYSA-N
MW362.50 g/mol
LogP4.59
Rot. Bonds

About 9-methyl-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine

9-methyl-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine (PubChem CID 135816409) has the molecular formula C21H22N4S and a molecular weight of 362.50 g/mol. Its IUPAC name is 9-methyl-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Name9-methyl-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine
PubChem CID135816409
Molecular FormulaC21H22N4S
Molecular Weight362.50 g/mol
Exact Mass362.16
IUPAC Name9-methyl-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine
SMILESCc1ccc2c(c1)N=C(N1CCN(C)CC1)c1c(sc3ccccc13)N2
InChIInChI=1S/C21H22N4S/c1-14-7-8-16-17(13-14)22-20(25-11-9-24(2)10-12-25)19-15-5-3-4-6-18(15)26-21(19)23-16/h3-8,13,23H,9-12H2,1-2H3
InChIKeyJPMWEGWVYPOXBE-UHFFFAOYSA-N
XLogP4.59
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-3-ol
CID 18422306
2-[9-bromo-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-2-yl]but-2-enedioic acid
CID 136610609
2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydroiodide
CID 173063339
8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine
CID 58625937
2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;bis(2,2,2-trifluoroethanol)
CID 139146451
[4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepin-2-yl]methanol;molecular iodine
CID 162122170
7-chloro-2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135570620
3-methoxy-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
CID 135686415
4-(4-methylpiperazin-1-yl)-10H-thieno[3,2-b][1,5]benzodiazepine
CID 3045973
2-[3-methyl-6-(4-methylpiperazin-1-yl)benzo[c][1]benzazepin-11-ylidene]acetonitrile
CID 54487791
4-(4-methylpiperazin-1-yl)-1,10-dihydropyrazolo[5,4-b][1,5]benzodiazepine
CID 142650246
phenyl 4-(3-methyl-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate
CID 143453803

Frequently Asked Questions

What is the IUPAC name of 9-methyl-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine?
The IUPAC name of 9-methyl-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine (CID 135816409) is 9-methyl-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for 9-methyl-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine?
The canonical SMILES for 9-methyl-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine is Cc1ccc2c(c1)N=C(N1CCN(C)CC1)c1c(sc3ccccc13)N2.
What is the InChIKey of 9-methyl-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine?
The InChIKey is JPMWEGWVYPOXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4S/c1-14-7-8-16-17(13-14)22-20(25-11-9-24(2)10-12-25)19-15-5-3-4-6-18(15)26-21(19)23-16/h3-8,13,23H,9-12H2,1-2H3.
What are the key properties of 9-methyl-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine?
9-methyl-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine has a molecular weight of 362.50 g/mol, XLogP of 4.59, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 135816409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).