1-benzo[b][1]benzothiepin-4-yl-4-methylpiperazine

C19H20N2S — CID 160810123

IUPAC1-benzo[b][1]benzothiepin-4-yl-4-methylpiperazine
SMILESCN1CCN(c2cccc3c2C=Cc2ccccc2S3)CC1
InChIInChI=1S/C19H20N2S/c1-20-11-13-21(14-12-20)17-6-4-8-19-16(17)10-9-15-5-2-3-7-18(15)22-19/h2-10H,11-14H2,1H3
InChIKeySEFALDGPGCNJBJ-UHFFFAOYSA-N
MW308.45 g/mol
LogP4.07
Rot. Bonds1

About 1-benzo[b][1]benzothiepin-4-yl-4-methylpiperazine

1-benzo[b][1]benzothiepin-4-yl-4-methylpiperazine (PubChem CID 160810123) has the molecular formula C19H20N2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-benzo[b][1]benzothiepin-4-yl-4-methylpiperazine.

Molecular Properties

Compound Name1-benzo[b][1]benzothiepin-4-yl-4-methylpiperazine
PubChem CID160810123
Molecular FormulaC19H20N2S
Molecular Weight308.45 g/mol
Exact Mass308.13
IUPAC Name1-benzo[b][1]benzothiepin-4-yl-4-methylpiperazine
SMILESCN1CCN(c2cccc3c2C=Cc2ccccc2S3)CC1
InChIInChI=1S/C19H20N2S/c1-20-11-13-21(14-12-20)17-6-4-8-19-16(17)10-9-15-5-2-3-7-18(15)22-19/h2-10H,11-14H2,1H3
InChIKeySEFALDGPGCNJBJ-UHFFFAOYSA-N
XLogP4.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzo[b][1]benzothiepin-4-yl-4-methylpiperazine?
The IUPAC name of 1-benzo[b][1]benzothiepin-4-yl-4-methylpiperazine (CID 160810123) is 1-benzo[b][1]benzothiepin-4-yl-4-methylpiperazine.
What is the SMILES notation for 1-benzo[b][1]benzothiepin-4-yl-4-methylpiperazine?
The canonical SMILES for 1-benzo[b][1]benzothiepin-4-yl-4-methylpiperazine is CN1CCN(c2cccc3c2C=Cc2ccccc2S3)CC1.
What is the InChIKey of 1-benzo[b][1]benzothiepin-4-yl-4-methylpiperazine?
The InChIKey is SEFALDGPGCNJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2S/c1-20-11-13-21(14-12-20)17-6-4-8-19-16(17)10-9-15-5-2-3-7-18(15)22-19/h2-10H,11-14H2,1H3.
What are the key properties of 1-benzo[b][1]benzothiepin-4-yl-4-methylpiperazine?
1-benzo[b][1]benzothiepin-4-yl-4-methylpiperazine has a molecular weight of 308.45 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzo[b][1]benzothiepin-4-yl-4-methylpiperazine is sourced from PubChem (CID 160810123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).