[4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepin-2-yl]methanol;molecular iodine

C17H20I2N4OS — CID 162122170

IUPAC[4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepin-2-yl]methanol;molecular iodine
SMILESCN1CCN(C2=Nc3ccccc3Nc3sc(CO)cc32)CC1.II
InChIInChI=1S/C17H20N4OS.I2/c1-20-6-8-21(9-7-20)16-13-10-12(11-22)23-17(13)19-15-5-3-2-4-14(15)18-16;1-2/h2-5,10,19,22H,6-9,11H2,1H3;
InChIKeyZHOCEUNGQVMXTF-UHFFFAOYSA-N
MW582.25 g/mol
LogP4.39
Rot. Bonds1

About [4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepin-2-yl]methanol;molecular iodine

[4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepin-2-yl]methanol;molecular iodine (PubChem CID 162122170) has the molecular formula C17H20I2N4OS and a molecular weight of 582.25 g/mol. Its IUPAC name is [4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepin-2-yl]methanol;molecular iodine.

Molecular Properties

Compound Name[4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepin-2-yl]methanol;molecular iodine
PubChem CID162122170
Molecular FormulaC17H20I2N4OS
Molecular Weight582.25 g/mol
Exact Mass581.94
IUPAC Name[4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepin-2-yl]methanol;molecular iodine
SMILESCN1CCN(C2=Nc3ccccc3Nc3sc(CO)cc32)CC1.II
InChIInChI=1S/C17H20N4OS.I2/c1-20-6-8-21(9-7-20)16-13-10-12(11-22)23-17(13)19-15-5-3-2-4-14(15)18-16;1-2/h2-5,10,19,22H,6-9,11H2,1H3;
InChIKeyZHOCEUNGQVMXTF-UHFFFAOYSA-N
XLogP4.39
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.25
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Olanzapine
CID 135398745
Desmethylolanzapine
CID 135446209
Olanzapine-N-oxide
CID 135409492
4-(4-Methyl-1-piperazinyl)-10H-thieno(2,3-b)(1,5)benzodiazepine-2-methanol
CID 135515431
2-Ethyl-4-(4-methylpiperazin-1-yl)-10H-benzo[b]thieno[2,3-e][1,4]diazepine
CID 135409490
10H-Thieno(2,3-b)(1,5)benzodiazepine, 2-ethyl-4-(4-ethyl-1-piperazinyl)-
CID 135704094
10H-Thieno(2,3-b)(1,5)benzodiazepine, 2-ethyl-4-(4-propyl-1-piperazinyl)-
CID 135704095
10H-Thieno(2,3-b)(1,5)benzodiazepine, 2-ethyl-4-(1-piperazinyl)-
CID 135746669
1-Piperazinepropanol, 4-(2-ethyl-7-fluoro-10H-thieno(2,3-b)(1,5)benzodiazepin-4-yl)-
CID 135746673
1-Piperazineethanol, 4-(2-ethyl-10H-thieno(2,3-b)(1,5)benzodiazepin-4-yl)-
CID 135746674
7-Hydroxyolanzapine
CID 136198623
10H-Thieno(2,3-b)(1,5)benzodiazepine, 2-ethyl-4-(4-methyl-1-piperazinyl)-, maleate
CID 135754381

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepin-2-yl]methanol;molecular iodine?
The IUPAC name of [4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepin-2-yl]methanol;molecular iodine (CID 162122170) is [4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepin-2-yl]methanol;molecular iodine.
What is the SMILES notation for [4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepin-2-yl]methanol;molecular iodine?
The canonical SMILES for [4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepin-2-yl]methanol;molecular iodine is CN1CCN(C2=Nc3ccccc3Nc3sc(CO)cc32)CC1.II.
What is the InChIKey of [4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepin-2-yl]methanol;molecular iodine?
The InChIKey is ZHOCEUNGQVMXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS.I2/c1-20-6-8-21(9-7-20)16-13-10-12(11-22)23-17(13)19-15-5-3-2-4-14(15)18-16;1-2/h2-5,10,19,22H,6-9,11H2,1H3;.
What are the key properties of [4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepin-2-yl]methanol;molecular iodine?
[4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepin-2-yl]methanol;molecular iodine has a molecular weight of 582.25 g/mol, XLogP of 4.39, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepin-2-yl]methanol;molecular iodine is sourced from PubChem (CID 162122170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).