1-benzyl-4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid

C29H30N2O4S — CID 6444758

IUPAC1-benzyl-4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.c1ccc(CN2CCN(C3Cc4ccccc4Sc4ccccc43)CC2)cc1
InChIInChI=1S/C25H26N2S.C4H4O4/c1-2-8-20(9-3-1)19-26-14-16-27(17-15-26)23-18-21-10-4-6-12-24(21)28-25-13-7-5-11-22(23)25;5-3(6)1-2-4(7)8/h1-13,23H,14-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyTZDHWCHUVJCGPO-WLHGVMLRSA-N
MW502.64 g/mol
LogP4.96
Rot. Bonds5

About 1-benzyl-4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid

1-benzyl-4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid (PubChem CID 6444758) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is 1-benzyl-4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name1-benzyl-4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid
PubChem CID6444758
Molecular FormulaC29H30N2O4S
Molecular Weight502.64 g/mol
Exact Mass502.19
IUPAC Name1-benzyl-4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.c1ccc(CN2CCN(C3Cc4ccccc4Sc4ccccc43)CC2)cc1
InChIInChI=1S/C25H26N2S.C4H4O4/c1-2-8-20(9-3-1)19-26-14-16-27(17-15-26)23-18-21-10-4-6-12-24(21)28-25-13-7-5-11-22(23)25;5-3(6)1-2-4(7)8/h1-13,23H,14-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyTZDHWCHUVJCGPO-WLHGVMLRSA-N
XLogP4.96
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Pimethixene Maleate
CID 5702167
Methiothepin Maleate
CID 5358812
Octoclothepin maleate
CID 11957654
4-(4-benzylpiperazin-1-yl)-N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)butanamide;bis((Z)-but-2-enedioic acid)
CID 13656442
bis((Z)-but-2-enedioic acid);N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-(3-phenylpropyl)piperazin-1-yl]butanamide
CID 13656502
N,N-dimethyl-N-{1-methyl-2-[2-(phenylsulfanyl)phenyl]ethyl}amine
CID 15945667
(Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
CID 15945681
(Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide
CID 54581133
(Z)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine
CID 20841296
Vufb 10662
CID 6444380
Piperazine, 1-(4,5-dihydrothieno(2,3-b)(1)benzothiepin-4-yl)-4-methyl-, maleate (1:1)
CID 6444731
Piperazine, 1-(10,11-dihydro-3-fluoro-8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-4-methyl-, (Z)-2-butenedioate (1:1)
CID 6447088

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid?
The IUPAC name of 1-benzyl-4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid (CID 6444758) is 1-benzyl-4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid.
What is the SMILES notation for 1-benzyl-4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid?
The canonical SMILES for 1-benzyl-4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid is O=C(O)/C=C/C(=O)O.c1ccc(CN2CCN(C3Cc4ccccc4Sc4ccccc43)CC2)cc1.
What is the InChIKey of 1-benzyl-4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid?
The InChIKey is TZDHWCHUVJCGPO-WLHGVMLRSA-N. The full InChI is InChI=1S/C25H26N2S.C4H4O4/c1-2-8-20(9-3-1)19-26-14-16-27(17-15-26)23-18-21-10-4-6-12-24(21)28-25-13-7-5-11-22(23)25;5-3(6)1-2-4(7)8/h1-13,23H,14-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 1-benzyl-4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid?
1-benzyl-4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid has a molecular weight of 502.64 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid is sourced from PubChem (CID 6444758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).