(Z)-but-2-enedioic acid;1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]

C22H23NO5S — CID 6447707

IUPAC(Z)-but-2-enedioic acid;1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]
SMILESCN1CCC2(CC1)Oc1ccccc1Sc1ccccc12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H19NOS.C4H4O4/c1-19-12-10-18(11-13-19)14-6-2-4-8-16(14)21-17-9-5-3-7-15(17)20-18;5-3(6)1-2-4(7)8/h2-9H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWNZDHTMTSGCZCJ-BTJKTKAUSA-N
MW413.50 g/mol
LogP3.86
Rot. Bonds2

About (Z)-but-2-enedioic acid;1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]

(Z)-but-2-enedioic acid;1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine] (PubChem CID 6447707) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine].

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]
PubChem CID6447707
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name(Z)-but-2-enedioic acid;1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]
SMILESCN1CCC2(CC1)Oc1ccccc1Sc1ccccc12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H19NOS.C4H4O4/c1-19-12-10-18(11-13-19)14-6-2-4-8-16(14)21-17-9-5-3-7-15(17)20-18;5-3(6)1-2-4(7)8/h2-9H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWNZDHTMTSGCZCJ-BTJKTKAUSA-N
XLogP3.86
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.86
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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Related Compounds

1-[3-(11H-dibenzo[b,e][1,4]oxathiepin-11-yl)propyl]piperidine
CID 9549148
CID 9549634
CID 9549634
methyl 11-(1-methyl-4-piperidinyl)-11H-dibenzo[b,e][1,4]oxathiepin-2-yl ether
CID 9549681
3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine;oxalic acid
CID 15945794
CID 9549642
CID 9549642
1-Methyl-4-piperidinyl 2-{[2-(trifluoromethyl)phenyl]sulfanyl}phenyl ether
CID 14400560
Piperidine, 4-(10,11-dihydro-8-methoxydibenzo(b,f)thiepin-10-yl)-1-methyl-, maleate (1:1)
CID 6445040
Spiro(11H-dibenz(b,e)(1,4)oxathiepin-11,4'-piperidine), (Z)-2-butenedioate (1:1)
CID 6447706
Piperidine, 4-(2-chloro-11H-dibenz(b,f)(1,4)oxathiepin-11-yl)-1-methyl-, (Z)-2-butenedioate (1:1)
CID 6448139
Piperidine, 4-(7-fluoro-2-methoxy-11H-dibenz(b,e)(1,4)oxathiepin-11-yl)-1-methyl-, (Z)-2-butenedioate (1:1)
CID 6448196
Piperidine, 4-(7-fluoro-2-((trifluoromethyl)thio)-11H-dibenz(b,e)(1,4)oxathiepin-11-yl)-1-methyl-, (Z)-2-butenedioate
CID 6448197
Piperidine, 4-(2-chloro-11H-dibenz(b,e)(1,4)oxathiepin-11-yl)-1-methyl-, (Z)-2-butenedioate (1:1)
CID 6448199

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]?
The IUPAC name of (Z)-but-2-enedioic acid;1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine] (CID 6447707) is (Z)-but-2-enedioic acid;1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine].
What is the SMILES notation for (Z)-but-2-enedioic acid;1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]?
The canonical SMILES for (Z)-but-2-enedioic acid;1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine] is CN1CCC2(CC1)Oc1ccccc1Sc1ccccc12.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]?
The InChIKey is WNZDHTMTSGCZCJ-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H19NOS.C4H4O4/c1-19-12-10-18(11-13-19)14-6-2-4-8-16(14)21-17-9-5-3-7-15(17)20-18;5-3(6)1-2-4(7)8/h2-9H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]?
(Z)-but-2-enedioic acid;1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine] has a molecular weight of 413.50 g/mol, XLogP of 3.86, 2 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'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine] is sourced from PubChem (CID 6447707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).