1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-methylpiperazine;hydrochloride

C22H27ClN2S — CID 6447885

IUPAC1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-methylpiperazine;hydrochloride
SMILESCN1CCN(CC/C=C2\c3ccccc3CSc3ccccc32)CC1.Cl
InChIInChI=1S/C22H26N2S.ClH/c1-23-13-15-24(16-14-23)12-6-10-20-19-8-3-2-7-18(19)17-25-22-11-5-4-9-21(20)22;/h2-5,7-11H,6,12-17H2,1H3;1H/b20-10+;
InChIKeyRUPAWNWURKGOBU-XZISABOOSA-N
MW386.99 g/mol
LogP4.78
Rot. Bonds3

About 1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-methylpiperazine;hydrochloride

1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-methylpiperazine;hydrochloride (PubChem CID 6447885) has the molecular formula C22H27ClN2S and a molecular weight of 386.99 g/mol. Its IUPAC name is 1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-methylpiperazine;hydrochloride
PubChem CID6447885
Molecular FormulaC22H27ClN2S
Molecular Weight386.99 g/mol
Exact Mass386.16
IUPAC Name1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-methylpiperazine;hydrochloride
SMILESCN1CCN(CC/C=C2\c3ccccc3CSc3ccccc32)CC1.Cl
InChIInChI=1S/C22H26N2S.ClH/c1-23-13-15-24(16-14-23)12-6-10-20-19-8-3-2-7-18(19)17-25-22-11-5-4-9-21(20)22;/h2-5,7-11H,6,12-17H2,1H3;1H/b20-10+;
InChIKeyRUPAWNWURKGOBU-XZISABOOSA-N
XLogP4.78
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.99
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-methylpiperazine;hydrochloride?
The IUPAC name of 1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-methylpiperazine;hydrochloride (CID 6447885) is 1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-methylpiperazine;hydrochloride.
What is the SMILES notation for 1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-methylpiperazine;hydrochloride?
The canonical SMILES for 1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-methylpiperazine;hydrochloride is CN1CCN(CC/C=C2\c3ccccc3CSc3ccccc32)CC1.Cl.
What is the InChIKey of 1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-methylpiperazine;hydrochloride?
The InChIKey is RUPAWNWURKGOBU-XZISABOOSA-N. The full InChI is InChI=1S/C22H26N2S.ClH/c1-23-13-15-24(16-14-23)12-6-10-20-19-8-3-2-7-18(19)17-25-22-11-5-4-9-21(20)22;/h2-5,7-11H,6,12-17H2,1H3;1H/b20-10+;.
What are the key properties of 1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-methylpiperazine;hydrochloride?
1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-methylpiperazine;hydrochloride has a molecular weight of 386.99 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-4-methylpiperazine;hydrochloride is sourced from PubChem (CID 6447885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).