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

C24H30N2O5S — CID 23723899

IUPAC1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine;oxalic acid
SMILESCCOCCN1CCN(C2c3ccccc3CSc3ccccc32)CC1.O=C(O)C(=O)O
InChIInChI=1S/C22H28N2OS.C2H2O4/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;3-1(4)2(5)6/h3-10,22H,2,11-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyQTYKTASSGAPLPQ-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.19
Rot. Bonds5

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

1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine;oxalic acid (PubChem CID 23723899) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine;oxalic acid
PubChem CID23723899
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Name1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine;oxalic acid
SMILESCCOCCN1CCN(C2c3ccccc3CSc3ccccc32)CC1.O=C(O)C(=O)O
InChIInChI=1S/C22H28N2OS.C2H2O4/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;3-1(4)2(5)6/h3-10,22H,2,11-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyQTYKTASSGAPLPQ-UHFFFAOYSA-N
XLogP3.19
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Piperazineethanol, 4-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, maleate (1:1)
CID 6444468
Piperazine, 1-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-4-(2-methoxyethyl)-, ethanedioate (1:1)
CID 24842063
2-[4-(9-Fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl acetate
CID 3432476
1-(6,11-Dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine
CID 5224359
3-[4-(5,6-Dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl acetate
CID 204788
2-[4-[(5S)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl acetate
CID 1032706
2-[4-[(5R)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl acetate
CID 1032707
Ethyl (6,11-dihydrodibenzo[b,e]thiepin-11-ylamino)acetate
CID 3088242
2-[4-(6,11-Dihydrodibenzo[b,e]thiepin-11-yl)-1-piperazinyl]ethyl methyl ether
CID 13353976
2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl acetate
CID 24842116
(E)-2-((3-Dibenzo(b,e)thiepin-11(6H)-ylidenepropyl)methylamino)ethanol oxalate
CID 145453195
1-[(2-Methylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 17367061

Frequently Asked Questions

What is the IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine;oxalic acid?
The IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine;oxalic acid (CID 23723899) is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine;oxalic acid.
What is the SMILES notation for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine;oxalic acid?
The canonical SMILES for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine;oxalic acid is CCOCCN1CCN(C2c3ccccc3CSc3ccccc32)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine;oxalic acid?
The InChIKey is QTYKTASSGAPLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2OS.C2H2O4/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;3-1(4)2(5)6/h3-10,22H,2,11-17H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine;oxalic acid?
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine;oxalic acid has a molecular weight of 458.58 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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;oxalic acid is sourced from PubChem (CID 23723899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).