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

C24H25F3N2O4S — CID 13247615

IUPAC(Z)-but-2-enedioic acid;1-methyl-4-[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
SMILESCN1CCN(C2Cc3ccccc3Sc3cc(C(F)(F)F)ccc32)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H21F3N2S.C4H4O4/c1-24-8-10-25(11-9-24)17-12-14-4-2-3-5-18(14)26-19-13-15(20(21,22)23)6-7-16(17)19;5-3(6)1-2-4(7)8/h2-7,13,17H,8-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGVPIDQKWGCCDMP-BTJKTKAUSA-N
MW494.54 g/mol
LogP4.41
Rot. Bonds3

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

(Z)-but-2-enedioic acid;1-methyl-4-[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine (PubChem CID 13247615) has the molecular formula C24H25F3N2O4S and a molecular weight of 494.54 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-methyl-4-[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-methyl-4-[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
PubChem CID13247615
Molecular FormulaC24H25F3N2O4S
Molecular Weight494.54 g/mol
Exact Mass494.15
IUPAC Name(Z)-but-2-enedioic acid;1-methyl-4-[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
SMILESCN1CCN(C2Cc3ccccc3Sc3cc(C(F)(F)F)ccc32)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H21F3N2S.C4H4O4/c1-24-8-10-25(11-9-24)17-12-14-4-2-3-5-18(14)26-19-13-15(20(21,22)23)6-7-16(17)19;5-3(6)1-2-4(7)8/h2-7,13,17H,8-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGVPIDQKWGCCDMP-BTJKTKAUSA-N
XLogP4.41
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.41
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;1-methyl-4-[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine?
The IUPAC name of (Z)-but-2-enedioic acid;1-methyl-4-[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine (CID 13247615) is (Z)-but-2-enedioic acid;1-methyl-4-[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-methyl-4-[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-methyl-4-[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine is CN1CCN(C2Cc3ccccc3Sc3cc(C(F)(F)F)ccc32)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-methyl-4-[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine?
The InChIKey is GVPIDQKWGCCDMP-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H21F3N2S.C4H4O4/c1-24-8-10-25(11-9-24)17-12-14-4-2-3-5-18(14)26-19-13-15(20(21,22)23)6-7-16(17)19;5-3(6)1-2-4(7)8/h2-7,13,17H,8-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-methyl-4-[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine?
(Z)-but-2-enedioic acid;1-methyl-4-[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine has a molecular weight of 494.54 g/mol, XLogP of 4.41, 3 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;1-methyl-4-[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine is sourced from PubChem (CID 13247615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).