[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methanamine

C20H25N3S — CID 52942381

IUPAC[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methanamine
SMILESCN1CCN(C2Cc3ccccc3Sc3ccc(CN)cc32)CC1
InChIInChI=1S/C20H25N3S/c1-22-8-10-23(11-9-22)18-13-16-4-2-3-5-19(16)24-20-7-6-15(14-21)12-17(18)20/h2-7,12,18H,8-11,13-14,21H2,1H3
InChIKeyJTFHPPAFIYXSHF-UHFFFAOYSA-N
MW339.51 g/mol
LogP3.14
Rot. Bonds2

About [5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methanamine

[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methanamine (PubChem CID 52942381) has the molecular formula C20H25N3S and a molecular weight of 339.51 g/mol. Its IUPAC name is [5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methanamine.

Molecular Properties

Compound Name[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methanamine
PubChem CID52942381
Molecular FormulaC20H25N3S
Molecular Weight339.51 g/mol
Exact Mass339.18
IUPAC Name[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methanamine
SMILESCN1CCN(C2Cc3ccccc3Sc3ccc(CN)cc32)CC1
InChIInChI=1S/C20H25N3S/c1-22-8-10-23(11-9-22)18-13-16-4-2-3-5-19(16)24-20-7-6-15(14-21)12-17(18)20/h2-7,12,18H,8-11,13-14,21H2,1H3
InChIKeyJTFHPPAFIYXSHF-UHFFFAOYSA-N
XLogP3.14
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methiothepin
CID 4106
4-(3-Fluoro-10,11-dihydro-8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-1-piperazineethanol
CID 115193
1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 7059581
N-[[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]acetamide
CID 49781892
11-(4-Methylpiperazin-1-yl)-10,11-dihydrodibenzo[b,f]thiepine-2-carbonitrile
CID 34580
1-[10,11-Dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]piperazine
CID 213846
1-Methyl-4-[3-(5-methylthiophen-2-yl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 49781448
1-Methyl-4-(3-phenyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 49781453
1-Methyl-4-[3-(2-methylphenyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 49781676
1-Methyl-4-[3-(3-methylphenyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 49781677
1-Methyl-4-[3-(4-methylphenyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 49781678
1-[3-(2,6-Dimethylphenyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
CID 49781680

Frequently Asked Questions

What is the IUPAC name of [5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methanamine?
The IUPAC name of [5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methanamine (CID 52942381) is [5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methanamine.
What is the SMILES notation for [5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methanamine?
The canonical SMILES for [5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methanamine is CN1CCN(C2Cc3ccccc3Sc3ccc(CN)cc32)CC1.
What is the InChIKey of [5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methanamine?
The InChIKey is JTFHPPAFIYXSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3S/c1-22-8-10-23(11-9-22)18-13-16-4-2-3-5-19(16)24-20-7-6-15(14-21)12-17(18)20/h2-7,12,18H,8-11,13-14,21H2,1H3.
What are the key properties of [5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methanamine?
[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methanamine has a molecular weight of 339.51 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methanamine is sourced from PubChem (CID 52942381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).