1-(3-butylsulfanylbenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

C23H28N2S2 — CID 50852049

IUPAC1-(3-butylsulfanylbenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCCCCSc1ccc2c(c1)C(N1CCN(C)CC1)=Cc1ccccc1S2
InChIInChI=1S/C23H28N2S2/c1-3-4-15-26-19-9-10-23-20(17-19)21(25-13-11-24(2)12-14-25)16-18-7-5-6-8-22(18)27-23/h5-10,16-17H,3-4,11-15H2,1-2H3
InChIKeyJPHVKDKFKJGVIW-UHFFFAOYSA-N
MW396.63 g/mol
LogP5.79
Rot. Bonds5

About 1-(3-butylsulfanylbenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

1-(3-butylsulfanylbenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (PubChem CID 50852049) has the molecular formula C23H28N2S2 and a molecular weight of 396.63 g/mol. Its IUPAC name is 1-(3-butylsulfanylbenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(3-butylsulfanylbenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
PubChem CID50852049
Molecular FormulaC23H28N2S2
Molecular Weight396.63 g/mol
Exact Mass396.17
IUPAC Name1-(3-butylsulfanylbenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCCCCSc1ccc2c(c1)C(N1CCN(C)CC1)=Cc1ccccc1S2
InChIInChI=1S/C23H28N2S2/c1-3-4-15-26-19-9-10-23-20(17-19)21(25-13-11-24(2)12-14-25)16-18-7-5-6-8-22(18)27-23/h5-10,16-17H,3-4,11-15H2,1-2H3
InChIKeyJPHVKDKFKJGVIW-UHFFFAOYSA-N
XLogP5.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.63
LogP ≤ 55.79
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-butylsulfanylbenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The IUPAC name of 1-(3-butylsulfanylbenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (CID 50852049) is 1-(3-butylsulfanylbenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.
What is the SMILES notation for 1-(3-butylsulfanylbenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The canonical SMILES for 1-(3-butylsulfanylbenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is CCCCSc1ccc2c(c1)C(N1CCN(C)CC1)=Cc1ccccc1S2.
What is the InChIKey of 1-(3-butylsulfanylbenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The InChIKey is JPHVKDKFKJGVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2S2/c1-3-4-15-26-19-9-10-23-20(17-19)21(25-13-11-24(2)12-14-25)16-18-7-5-6-8-22(18)27-23/h5-10,16-17H,3-4,11-15H2,1-2H3.
What are the key properties of 1-(3-butylsulfanylbenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
1-(3-butylsulfanylbenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine has a molecular weight of 396.63 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butylsulfanylbenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is sourced from PubChem (CID 50852049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).