1-benzo[b][1]benzothiepin-5-ylpiperazine

C18H18N2S — CID 5205424

IUPAC1-benzo[b][1]benzothiepin-5-ylpiperazine
SMILESC1=C(N2CCNCC2)c2ccccc2Sc2ccccc21
InChIInChI=1S/C18H18N2S/c1-3-7-17-14(5-1)13-16(20-11-9-19-10-12-20)15-6-2-4-8-18(15)21-17/h1-8,13,19H,9-12H2
InChIKeyMSUDXMIKDYSAOC-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.55
Rot. Bonds1

About 1-benzo[b][1]benzothiepin-5-ylpiperazine

1-benzo[b][1]benzothiepin-5-ylpiperazine (PubChem CID 5205424) has the molecular formula C18H18N2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-benzo[b][1]benzothiepin-5-ylpiperazine.

Molecular Properties

Compound Name1-benzo[b][1]benzothiepin-5-ylpiperazine
PubChem CID5205424
Molecular FormulaC18H18N2S
Molecular Weight294.42 g/mol
Exact Mass294.12
IUPAC Name1-benzo[b][1]benzothiepin-5-ylpiperazine
SMILESC1=C(N2CCNCC2)c2ccccc2Sc2ccccc21
InChIInChI=1S/C18H18N2S/c1-3-7-17-14(5-1)13-16(20-11-9-19-10-12-20)15-6-2-4-8-18(15)21-17/h1-8,13,19H,9-12H2
InChIKeyMSUDXMIKDYSAOC-UHFFFAOYSA-N
XLogP3.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-benzo[b][1]benzothiepin-5-ylpiperazine?
The IUPAC name of 1-benzo[b][1]benzothiepin-5-ylpiperazine (CID 5205424) is 1-benzo[b][1]benzothiepin-5-ylpiperazine.
What is the SMILES notation for 1-benzo[b][1]benzothiepin-5-ylpiperazine?
The canonical SMILES for 1-benzo[b][1]benzothiepin-5-ylpiperazine is C1=C(N2CCNCC2)c2ccccc2Sc2ccccc21.
What is the InChIKey of 1-benzo[b][1]benzothiepin-5-ylpiperazine?
The InChIKey is MSUDXMIKDYSAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2S/c1-3-7-17-14(5-1)13-16(20-11-9-19-10-12-20)15-6-2-4-8-18(15)21-17/h1-8,13,19H,9-12H2.
What are the key properties of 1-benzo[b][1]benzothiepin-5-ylpiperazine?
1-benzo[b][1]benzothiepin-5-ylpiperazine has a molecular weight of 294.42 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzo[b][1]benzothiepin-5-ylpiperazine is sourced from PubChem (CID 5205424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).