5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3,8-diol

C19H22N2O2S — CID 3055870

IUPAC5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3,8-diol
SMILESCN1CCN(C2Cc3cc(O)ccc3Sc3ccc(O)cc32)CC1
InChIInChI=1S/C19H22N2O2S/c1-20-6-8-21(9-7-20)17-11-13-10-14(22)2-4-18(13)24-19-5-3-15(23)12-16(17)19/h2-5,10,12,17,22-23H,6-9,11H2,1H3
InChIKeyIMPCJTLKNHGRPO-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.09
Rot. Bonds1

About 5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3,8-diol

5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3,8-diol (PubChem CID 3055870) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3,8-diol.

Molecular Properties

Compound Name5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3,8-diol
PubChem CID3055870
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3,8-diol
SMILESCN1CCN(C2Cc3cc(O)ccc3Sc3ccc(O)cc32)CC1
InChIInChI=1S/C19H22N2O2S/c1-20-6-8-21(9-7-20)17-11-13-10-14(22)2-4-18(13)24-19-5-3-15(23)12-16(17)19/h2-5,10,12,17,22-23H,6-9,11H2,1H3
InChIKeyIMPCJTLKNHGRPO-UHFFFAOYSA-N
XLogP3.09
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}

Analyze 5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3,8-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3,8-diol?
The IUPAC name of 5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3,8-diol (CID 3055870) is 5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3,8-diol.
What is the SMILES notation for 5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3,8-diol?
The canonical SMILES for 5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3,8-diol is CN1CCN(C2Cc3cc(O)ccc3Sc3ccc(O)cc32)CC1.
What is the InChIKey of 5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3,8-diol?
The InChIKey is IMPCJTLKNHGRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-20-6-8-21(9-7-20)17-11-13-10-14(22)2-4-18(13)24-19-5-3-15(23)12-16(17)19/h2-5,10,12,17,22-23H,6-9,11H2,1H3.
What are the key properties of 5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3,8-diol?
5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3,8-diol has a molecular weight of 342.46 g/mol, XLogP of 3.09, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3,8-diol is sourced from PubChem (CID 3055870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).