(Z)-but-2-enedioic acid;4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine

C24H27NO4S — CID 6444760

IUPAC(Z)-but-2-enedioic acid;4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine
SMILESCN1CCC(C2Cc3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H23NS.C4H4O4/c1-21-12-10-15(11-13-21)18-14-16-6-2-4-8-19(16)22-20-9-5-3-7-17(18)20;5-3(6)1-2-4(7)8/h2-9,15,18H,10-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKFAIJDSKQSCFFA-BTJKTKAUSA-N
MW425.55 g/mol
LogP4.53
Rot. Bonds3

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

(Z)-but-2-enedioic acid;4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine (PubChem CID 6444760) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine
PubChem CID6444760
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name(Z)-but-2-enedioic acid;4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine
SMILESCN1CCC(C2Cc3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H23NS.C4H4O4/c1-21-12-10-15(11-13-21)18-14-16-6-2-4-8-19(16)22-20-9-5-3-7-17(18)20;5-3(6)1-2-4(7)8/h2-9,15,18H,10-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKFAIJDSKQSCFFA-BTJKTKAUSA-N
XLogP4.53
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine with MolForge

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Related Compounds

Pimethixene Maleate
CID 5702167
Methiothepin Maleate
CID 5358812
4-Ppbp maleate
CID 11682970
N,N-dimethyl-N-[3-(11-methyl-6,11-dihydrodibenzo[b,e]thiepin-6-yl)propyl]amine
CID 14291980
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
2-[4-(3-dibenzo[b,e]thiepin-11(6H)-ylidenepropyl)-1-piperazinyl]ethanol
CID 23723168
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
(Z)-but-2-enedioic acid;(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 15945683
CID 15945761
CID 15945761
(Z)-but-2-enedioic acid;2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene
CID 13167703
(Z)-but-2-enedioic acid;12-methyl-2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene
CID 13167704

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine?
The IUPAC name of (Z)-but-2-enedioic acid;4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine (CID 6444760) is (Z)-but-2-enedioic acid;4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine.
What is the SMILES notation for (Z)-but-2-enedioic acid;4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine?
The canonical SMILES for (Z)-but-2-enedioic acid;4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine is CN1CCC(C2Cc3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine?
The InChIKey is KFAIJDSKQSCFFA-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H23NS.C4H4O4/c1-21-12-10-15(11-13-21)18-14-16-6-2-4-8-19(16)22-20-9-5-3-7-17(18)20;5-3(6)1-2-4(7)8/h2-9,15,18H,10-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine?
(Z)-but-2-enedioic acid;4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine has a molecular weight of 425.55 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine is sourced from PubChem (CID 6444760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).