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

C21H26N2OS — CID 13353976

IUPAC1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-methoxyethyl)piperazine
SMILESCOCCN1CCN(C2c3ccccc3CSc3ccccc32)CC1
InChIInChI=1S/C21H26N2OS/c1-24-15-14-22-10-12-23(13-11-22)21-18-7-3-2-6-17(18)16-25-20-9-5-4-8-19(20)21/h2-9,21H,10-16H2,1H3
InChIKeyNJMJOYTZYSTFTB-UHFFFAOYSA-N
MW354.52 g/mol
LogP3.65
Rot. Bonds4

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

1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-methoxyethyl)piperazine (PubChem CID 13353976) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-methoxyethyl)piperazine.

Molecular Properties

Compound Name1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-methoxyethyl)piperazine
PubChem CID13353976
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-methoxyethyl)piperazine
SMILESCOCCN1CCN(C2c3ccccc3CSc3ccccc32)CC1
InChIInChI=1S/C21H26N2OS/c1-24-15-14-22-10-12-23(13-11-22)21-18-7-3-2-6-17(18)16-25-20-9-5-4-8-19(20)21/h2-9,21H,10-16H2,1H3
InChIKeyNJMJOYTZYSTFTB-UHFFFAOYSA-N
XLogP3.65
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
1-Methyl-4-[3-(2-methylphenyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 49781676
1-[3-(2,6-Dimethylphenyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
CID 49781680
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
1-Piperazineethanol, 4-(diphenylmethyl)-alpha-((phenylthio)methyl)-
CID 2809813
2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl 2-[(4-methylphenyl)sulfanyl]ethyl ether
CID 1825654
1-[3-(2,3-Dimethylphenyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
CID 49781679
(2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenylsulfanylmethyl)morpholine
CID 127027905
Piperazine, 1-(10,11-dihydro-6-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-
CID 88315
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

Frequently Asked Questions

What is the IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-methoxyethyl)piperazine?
The IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-methoxyethyl)piperazine (CID 13353976) is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-methoxyethyl)piperazine.
What is the SMILES notation for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-methoxyethyl)piperazine?
The canonical SMILES for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-methoxyethyl)piperazine is COCCN1CCN(C2c3ccccc3CSc3ccccc32)CC1.
What is the InChIKey of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-methoxyethyl)piperazine?
The InChIKey is NJMJOYTZYSTFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-24-15-14-22-10-12-23(13-11-22)21-18-7-3-2-6-17(18)16-25-20-9-5-4-8-19(20)21/h2-9,21H,10-16H2,1H3.
What are the key properties of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-methoxyethyl)piperazine?
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-methoxyethyl)piperazine has a molecular weight of 354.52 g/mol, XLogP of 3.65, 4 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-methoxyethyl)piperazine is sourced from PubChem (CID 13353976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).