1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine

C22H28N2OS — CID 5224359

IUPAC1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine
SMILESCCOCCN1CCN(C2c3ccccc3CSc3ccccc32)CC1
InChIInChI=1S/C22H28N2OS/c1-2-25-16-15-23-11-13-24(14-12-23)22-19-8-4-3-7-18(19)17-26-21-10-6-5-9-20(21)22/h3-10,22H,2,11-17H2,1H3
InChIKeyZGIUFOVBQWVHDX-UHFFFAOYSA-N
MW368.55 g/mol
LogP4.04
Rot. Bonds5

About 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine

1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine (PubChem CID 5224359) has the molecular formula C22H28N2OS and a molecular weight of 368.55 g/mol. Its IUPAC name is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine.

Molecular Properties

Compound Name1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine
PubChem CID5224359
Molecular FormulaC22H28N2OS
Molecular Weight368.55 g/mol
Exact Mass368.19
IUPAC Name1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine
SMILESCCOCCN1CCN(C2c3ccccc3CSc3ccccc32)CC1
InChIInChI=1S/C22H28N2OS/c1-2-25-16-15-23-11-13-24(14-12-23)22-19-8-4-3-7-18(19)17-26-21-10-6-5-9-20(21)22/h3-10,22H,2,11-17H2,1H3
InChIKeyZGIUFOVBQWVHDX-UHFFFAOYSA-N
XLogP4.04
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-Fluoro-10,11-dihydro-8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-1-piperazineethanol
CID 115193
Piperazine, 1-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-4-(2-ethoxyethyl)-, ethanedioate (1:1)
CID 23723899
1-(10,11-Dihydrodibenzo(b,f)thiepin-10-yl)-4-methylpiperazine
CID 107593
2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl 2-[(4-methylphenyl)sulfanyl]ethyl ether
CID 1825654
(2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenylsulfanylmethyl)morpholine
CID 127027905
2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl 2-(phenylsulfanyl)ethyl ether
CID 1825666
1-Benzyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine;hydrochloride
CID 23723175
Piperazine, 1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, S-oxide
CID 204400
Morpholine, 4-(2-(6,11-dihydrodibenzo(b,e)thiepin-2-yl)-1-thioxoethyl)-
CID 206170
1-Benzyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine--hydrogen chloride (1/2)
CID 210786
Morpholine, 4-(6,11-dihydro-11-phenyldibenzo(b,e)thiepin-11-yl)-
CID 3069616
4-Morpholineacetamide, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, monohydrochloride
CID 3088229

Frequently Asked Questions

What is the IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine?
The IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine (CID 5224359) is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine.
What is the SMILES notation for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine?
The canonical SMILES for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine is CCOCCN1CCN(C2c3ccccc3CSc3ccccc32)CC1.
What is the InChIKey of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine?
The InChIKey is ZGIUFOVBQWVHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2OS/c1-2-25-16-15-23-11-13-24(14-12-23)22-19-8-4-3-7-18(19)17-26-21-10-6-5-9-20(21)22/h3-10,22H,2,11-17H2,1H3.
What are the key properties of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine?
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine has a molecular weight of 368.55 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine is sourced from PubChem (CID 5224359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).