1-(2-methoxybenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

C20H22N2OS — CID 3040124

IUPAC1-(2-methoxybenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCOc1ccc2c(c1)Sc1ccccc1C=C2N1CCN(C)CC1
InChIInChI=1S/C20H22N2OS/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-14-16(23-2)7-8-17(18)20/h3-8,13-14H,9-12H2,1-2H3
InChIKeyRZVCBBJCFSTGJH-UHFFFAOYSA-N
MW338.48 g/mol
LogP3.91
Rot. Bonds2

About 1-(2-methoxybenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

1-(2-methoxybenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (PubChem CID 3040124) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 1-(2-methoxybenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(2-methoxybenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
PubChem CID3040124
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name1-(2-methoxybenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCOc1ccc2c(c1)Sc1ccccc1C=C2N1CCN(C)CC1
InChIInChI=1S/C20H22N2OS/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-14-16(23-2)7-8-17(18)20/h3-8,13-14H,9-12H2,1-2H3
InChIKeyRZVCBBJCFSTGJH-UHFFFAOYSA-N
XLogP3.91
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_ene_A(8)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxybenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The IUPAC name of 1-(2-methoxybenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (CID 3040124) is 1-(2-methoxybenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.
What is the SMILES notation for 1-(2-methoxybenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The canonical SMILES for 1-(2-methoxybenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is COc1ccc2c(c1)Sc1ccccc1C=C2N1CCN(C)CC1.
What is the InChIKey of 1-(2-methoxybenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The InChIKey is RZVCBBJCFSTGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-14-16(23-2)7-8-17(18)20/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 1-(2-methoxybenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
1-(2-methoxybenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine has a molecular weight of 338.48 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxybenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is sourced from PubChem (CID 3040124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).