(Z)-but-2-enedioic acid;4-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine

C25H29NO5S — CID 6445040

IUPAC(Z)-but-2-enedioic acid;4-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine
SMILESCOc1ccc2c(c1)C(C1CCN(C)CC1)Cc1ccccc1S2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H25NOS.C4H4O4/c1-22-11-9-15(10-12-22)18-13-16-5-3-4-6-20(16)24-21-8-7-17(23-2)14-19(18)21;5-3(6)1-2-4(7)8/h3-8,14-15,18H,9-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWMXNUVIFZPNYMY-BTJKTKAUSA-N
MW455.58 g/mol
LogP4.54
Rot. Bonds4

About (Z)-but-2-enedioic acid;4-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine

(Z)-but-2-enedioic acid;4-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine (PubChem CID 6445040) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;4-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;4-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine
PubChem CID6445040
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC Name(Z)-but-2-enedioic acid;4-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine
SMILESCOc1ccc2c(c1)C(C1CCN(C)CC1)Cc1ccccc1S2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H25NOS.C4H4O4/c1-22-11-9-15(10-12-22)18-13-16-5-3-4-6-20(16)24-21-8-7-17(23-2)14-19(18)21;5-3(6)1-2-4(7)8/h3-8,14-15,18H,9-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWMXNUVIFZPNYMY-BTJKTKAUSA-N
XLogP4.54
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;4-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine?
The IUPAC name of (Z)-but-2-enedioic acid;4-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine (CID 6445040) is (Z)-but-2-enedioic acid;4-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine.
What is the SMILES notation for (Z)-but-2-enedioic acid;4-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine?
The canonical SMILES for (Z)-but-2-enedioic acid;4-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine is COc1ccc2c(c1)C(C1CCN(C)CC1)Cc1ccccc1S2.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;4-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine?
The InChIKey is WMXNUVIFZPNYMY-BTJKTKAUSA-N. The full InChI is InChI=1S/C21H25NOS.C4H4O4/c1-22-11-9-15(10-12-22)18-13-16-5-3-4-6-20(16)24-21-8-7-17(23-2)14-19(18)21;5-3(6)1-2-4(7)8/h3-8,14-15,18H,9-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;4-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine?
(Z)-but-2-enedioic acid;4-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine has a molecular weight of 455.58 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;4-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine is sourced from PubChem (CID 6445040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).