1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-ethylpiperazine

C20H24N2S — CID 20795416

IUPAC1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-ethylpiperazine
SMILESCCN1CCN(C2c3ccccc3CSc3ccccc32)CC1
InChIInChI=1S/C20H24N2S/c1-2-21-11-13-22(14-12-21)20-17-8-4-3-7-16(17)15-23-19-10-6-5-9-18(19)20/h3-10,20H,2,11-15H2,1H3
InChIKeyLVPIGZUNXWDNNZ-UHFFFAOYSA-N
MW324.49 g/mol
LogP4.02
Rot. Bonds2

About 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-ethylpiperazine

1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-ethylpiperazine (PubChem CID 20795416) has the molecular formula C20H24N2S and a molecular weight of 324.49 g/mol. Its IUPAC name is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-ethylpiperazine.

Molecular Properties

Compound Name1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-ethylpiperazine
PubChem CID20795416
Molecular FormulaC20H24N2S
Molecular Weight324.49 g/mol
Exact Mass324.17
IUPAC Name1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-ethylpiperazine
SMILESCCN1CCN(C2c3ccccc3CSc3ccccc32)CC1
InChIInChI=1S/C20H24N2S/c1-2-21-11-13-22(14-12-21)20-17-8-4-3-7-16(17)15-23-19-10-6-5-9-18(19)20/h3-10,20H,2,11-15H2,1H3
InChIKeyLVPIGZUNXWDNNZ-UHFFFAOYSA-N
XLogP4.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

but-2-enedioic acid;1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-methylpiperazine
CID 70458281
1-(4-chlorophenyl)-2-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]ethanol
CID 3074376
1-[1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)azetidin-3-yl]-N-methylmethanamine
CID 70621906
11-tert-butyl-6,11-dihydrobenzo[c][1]benzothiepine;ethane
CID 165013159
3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one
CID 92969661
1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol
CID 11121672
2-[[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-N,N-dimethylethanamine
CID 7045626
3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]propan-1-ol
CID 11522885
N,N-diethyl-4-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]aniline
CID 72549578
1-[(E)-3-phenylprop-2-enyl]-4-(9H-thioxanthen-9-yl)piperazine
CID 15723912
4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-1-amine
CID 22397692
1-but-3-ynyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazine
CID 101343557

Frequently Asked Questions

What is the IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-ethylpiperazine?
The IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-ethylpiperazine (CID 20795416) is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-ethylpiperazine.
What is the SMILES notation for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-ethylpiperazine?
The canonical SMILES for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-ethylpiperazine is CCN1CCN(C2c3ccccc3CSc3ccccc32)CC1.
What is the InChIKey of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-ethylpiperazine?
The InChIKey is LVPIGZUNXWDNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2S/c1-2-21-11-13-22(14-12-21)20-17-8-4-3-7-16(17)15-23-19-10-6-5-9-18(19)20/h3-10,20H,2,11-15H2,1H3.
What are the key properties of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-ethylpiperazine?
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-ethylpiperazine has a molecular weight of 324.49 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-ethylpiperazine is sourced from PubChem (CID 20795416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).