methanol;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydrate

C18H26N4O2S — CID 137231952

IUPACmethanol;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydrate
SMILESCO.Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.O
InChIInChI=1S/C17H20N4S.CH4O.H2O/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12;1-2;/h3-6,11,19H,7-10H2,1-2H3;2H,1H3;1H2
InChIKeyNNUMVNHMRFMNNO-UHFFFAOYSA-N
MW362.50 g/mol
LogP2.22
Rot. Bonds

About methanol;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydrate

methanol;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydrate (PubChem CID 137231952) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is methanol;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydrate.

Molecular Properties

Compound Namemethanol;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydrate
PubChem CID137231952
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC Namemethanol;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydrate
SMILESCO.Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.O
InChIInChI=1S/C17H20N4S.CH4O.H2O/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12;1-2;/h3-6,11,19H,7-10H2,1-2H3;2H,1H3;1H2
InChIKeyNNUMVNHMRFMNNO-UHFFFAOYSA-N
XLogP2.22
TPSA82.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Olanzapine
CID 135398745
Flumezapine
CID 135413528
Desmethylolanzapine
CID 135446209
1H-(1)Benzothieno(2,3-b)(1,5)benzodiazepine, 2,3,4,6-tetrahydro-9-fluoro-12-(4-methyl-1-piperazinyl)-
CID 135624018
Olanzapine-N-oxide
CID 135409492
10H-Thieno(2,3-b)(1,5)benzodiazepine, 2-ethyl-7-fluoro-4-(4-methyl-1-piperazinyl)-
CID 135570628
10H-Thieno(2,3-b)(1,5)benzodiazepine, 7-fluoro-3-methyl-4-(4-methyl-1-piperazinyl)-
CID 135704084
10H-Thieno(2,3-b)(1,5)benzodiazepine, 7-fluoro-4-(4-methyl-1-piperazinyl)-
CID 135746681
4-(4-Methyl-1-piperazinyl)-10H-thieno(2,3-b)(1,5)benzodiazepine-2-methanol
CID 135515431
10-(4-Methyl-piperazin-1-yl)-4H-3-thia-4,9-diaza-benzo[f]azulene
CID 135414318
4H-Thieno(3,4-b)(1,5)benzodiazepine, 10-(4-methyl-1-piperazinyl)-
CID 3042387
4H-Thieno(3,4-b)(1,5)benzodiazepine, 10-(1-piperazinyl)-
CID 3042388

Frequently Asked Questions

What is the IUPAC name of methanol;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydrate?
The IUPAC name of methanol;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydrate (CID 137231952) is methanol;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydrate.
What is the SMILES notation for methanol;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydrate?
The canonical SMILES for methanol;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydrate is CO.Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.O.
What is the InChIKey of methanol;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydrate?
The InChIKey is NNUMVNHMRFMNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S.CH4O.H2O/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12;1-2;/h3-6,11,19H,7-10H2,1-2H3;2H,1H3;1H2.
What are the key properties of methanol;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydrate?
methanol;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydrate has a molecular weight of 362.50 g/mol, XLogP of 2.22, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydrate is sourced from PubChem (CID 137231952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).