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

C21H21NO5S — CID 6447706

IUPAC(Z)-but-2-enedioic acid;spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]
SMILESO=C(O)/C=C\C(=O)O.c1ccc2c(c1)OC1(CCNCC1)c1ccccc1S2
InChIInChI=1S/C17H17NOS.C4H4O4/c1-3-7-15-13(5-1)17(9-11-18-12-10-17)19-14-6-2-4-8-16(14)20-15;5-3(6)1-2-4(7)8/h1-8,18H,9-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyTVDFUVLQSUJVHN-BTJKTKAUSA-N
MW399.47 g/mol
LogP3.52
Rot. Bonds2

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

(Z)-but-2-enedioic acid;spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine] (PubChem CID 6447706) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine].

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]
PubChem CID6447706
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name(Z)-but-2-enedioic acid;spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]
SMILESO=C(O)/C=C\C(=O)O.c1ccc2c(c1)OC1(CCNCC1)c1ccccc1S2
InChIInChI=1S/C17H17NOS.C4H4O4/c1-3-7-15-13(5-1)17(9-11-18-12-10-17)19-14-6-2-4-8-16(14)20-15;5-3(6)1-2-4(7)8/h1-8,18H,9-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyTVDFUVLQSUJVHN-BTJKTKAUSA-N
XLogP3.52
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.52
H-Bond Donors ≤ 53
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
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
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), 1'-methyl-, (Z)-2-butenedioate (1:1)
CID 6447707
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-(2-methoxy-11H-dibenz(b,e)(1,4)oxathiepin-11-yl)-1-methyl-, (Z)-2-butenedioate (1:1)
CID 6448200
Benzenebutanamine, N-(3-((3,4-dihydro-2H-1-benzothiopyran-8-yl)oxy)-2-methoxypropyl)-, (E)-2-butenedioate (1:1)
CID 6448844
4-[2-Fluoro-6-(2-methoxyphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid
CID 140503516
4-[5-Fluoro-2-(2-methoxyphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid
CID 140503524
Spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]
CID 3062723
1'-Methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]
CID 3062725

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]?
The IUPAC name of (Z)-but-2-enedioic acid;spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine] (CID 6447706) is (Z)-but-2-enedioic acid;spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine].
What is the SMILES notation for (Z)-but-2-enedioic acid;spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]?
The canonical SMILES for (Z)-but-2-enedioic acid;spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine] is O=C(O)/C=C\C(=O)O.c1ccc2c(c1)OC1(CCNCC1)c1ccccc1S2.
What is the InChIKey of (Z)-but-2-enedioic acid;spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]?
The InChIKey is TVDFUVLQSUJVHN-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H17NOS.C4H4O4/c1-3-7-15-13(5-1)17(9-11-18-12-10-17)19-14-6-2-4-8-16(14)20-15;5-3(6)1-2-4(7)8/h1-8,18H,9-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]?
(Z)-but-2-enedioic acid;spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine] has a molecular weight of 399.47 g/mol, XLogP of 3.52, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine] is sourced from PubChem (CID 6447706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).