1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid

C20H26N2O3S2 — CID 3038767

IUPAC1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid
SMILESCN1CCN(C2Cc3ccccc3Sc3ccccc32)CC1.CS(=O)(=O)O
InChIInChI=1S/C19H22N2S.CH4O3S/c1-20-10-12-21(13-11-20)17-14-15-6-2-4-8-18(15)22-19-9-5-3-7-16(17)19;1-5(2,3)4/h2-9,17H,10-14H2,1H3;1H3,(H,2,3,4)
InChIKeyKAEPPMAGAKBWKE-UHFFFAOYSA-N
MW406.57 g/mol
LogP3.19
Rot. Bonds1

About 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid

1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid (PubChem CID 3038767) has the molecular formula C20H26N2O3S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid
PubChem CID3038767
Molecular FormulaC20H26N2O3S2
Molecular Weight406.57 g/mol
Exact Mass406.14
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid
SMILESCN1CCN(C2Cc3ccccc3Sc3ccccc32)CC1.CS(=O)(=O)O
InChIInChI=1S/C19H22N2S.CH4O3S/c1-20-10-12-21(13-11-20)17-14-15-6-2-4-8-18(15)22-19-9-5-3-7-16(17)19;1-5(2,3)4/h2-9,17H,10-14H2,1H3;1H3,(H,2,3,4)
InChIKeyKAEPPMAGAKBWKE-UHFFFAOYSA-N
XLogP3.19
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid (CID 3038767) is 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid is CN1CCN(C2Cc3ccccc3Sc3ccccc32)CC1.CS(=O)(=O)O.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid?
The InChIKey is KAEPPMAGAKBWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2S.CH4O3S/c1-20-10-12-21(13-11-20)17-14-15-6-2-4-8-18(15)22-19-9-5-3-7-16(17)19;1-5(2,3)4/h2-9,17H,10-14H2,1H3;1H3,(H,2,3,4).
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid?
1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid has a molecular weight of 406.57 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid is sourced from PubChem (CID 3038767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).