bis((Z)-but-2-enedioic acid);1-methyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine

C23H30N2O8S — CID 6445100

IUPACbis((Z)-but-2-enedioic acid);1-methyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine
SMILESCN1CCN(C2CCCSc3ccccc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H22N2S.2C4H4O4/c1-16-8-10-17(11-9-16)14-6-4-12-18-15-7-3-2-5-13(14)15;2*5-3(6)1-2-4(7)8/h2-3,5,7,14H,4,6,8-12H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyJRTPVROSRZRSSP-SPIKMXEPSA-N
MW494.57 g/mol
LogP2.28
Rot. Bonds5

About bis((Z)-but-2-enedioic acid);1-methyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine

bis((Z)-but-2-enedioic acid);1-methyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine (PubChem CID 6445100) has the molecular formula C23H30N2O8S and a molecular weight of 494.57 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);1-methyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);1-methyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine
PubChem CID6445100
Molecular FormulaC23H30N2O8S
Molecular Weight494.57 g/mol
Exact Mass494.17
IUPAC Namebis((Z)-but-2-enedioic acid);1-methyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine
SMILESCN1CCN(C2CCCSc3ccccc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H22N2S.2C4H4O4/c1-16-8-10-17(11-9-16)14-6-4-12-18-15-7-3-2-5-13(14)15;2*5-3(6)1-2-4(7)8/h2-3,5,7,14H,4,6,8-12H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyJRTPVROSRZRSSP-SPIKMXEPSA-N
XLogP2.28
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methiothepin Maleate
CID 5358812
Octoclothepin maleate
CID 11957654
(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-[(2-methylsulfanylphenyl)methyl]piperidin-4-amine
CID 44411396
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
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
Piperazine, 1-(10,11-dihydro-8-(ethylthio)-3-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, (Z)-2-butenedioate (1:1)
CID 6447091
1-(7-Fluorodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine
CID 9549651
1-Methyl-4-[7-(trifluoromethyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine
CID 13247615
CID 15945761
CID 15945761
(Z)-but-2-enedioic acid;1-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 20840310

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);1-methyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine?
The IUPAC name of bis((Z)-but-2-enedioic acid);1-methyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine (CID 6445100) is bis((Z)-but-2-enedioic acid);1-methyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);1-methyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine?
The canonical SMILES for bis((Z)-but-2-enedioic acid);1-methyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine is CN1CCN(C2CCCSc3ccccc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis((Z)-but-2-enedioic acid);1-methyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine?
The InChIKey is JRTPVROSRZRSSP-SPIKMXEPSA-N. The full InChI is InChI=1S/C15H22N2S.2C4H4O4/c1-16-8-10-17(11-9-16)14-6-4-12-18-15-7-3-2-5-13(14)15;2*5-3(6)1-2-4(7)8/h2-3,5,7,14H,4,6,8-12H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioic acid);1-methyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine?
bis((Z)-but-2-enedioic acid);1-methyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine has a molecular weight of 494.57 g/mol, XLogP of 2.28, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);1-methyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine is sourced from PubChem (CID 6445100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).