(E)-but-2-enedioic acid;1-methyl-4-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-yl)piperazine

C22H26N2O4S — CID 138752620

IUPAC(E)-but-2-enedioic acid;1-methyl-4-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-yl)piperazine
SMILESCN1CCN(C2Cc3ccccc3Cc3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H22N2S.C4H4O4/c1-19-7-9-20(10-8-19)17-12-14-4-2-3-5-15(14)13-18-16(17)6-11-21-18;5-3(6)1-2-4(7)8/h2-6,11,17H,7-10,12-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJQAABVNFCQIFDG-WLHGVMLRSA-N
MW414.53 g/mol
LogP2.90
Rot. Bonds3

About (E)-but-2-enedioic acid;1-methyl-4-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-yl)piperazine

(E)-but-2-enedioic acid;1-methyl-4-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-yl)piperazine (PubChem CID 138752620) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-methyl-4-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-yl)piperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-methyl-4-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-yl)piperazine
PubChem CID138752620
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name(E)-but-2-enedioic acid;1-methyl-4-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-yl)piperazine
SMILESCN1CCN(C2Cc3ccccc3Cc3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H22N2S.C4H4O4/c1-19-7-9-20(10-8-19)17-12-14-4-2-3-5-15(14)13-18-16(17)6-11-21-18;5-3(6)1-2-4(7)8/h2-6,11,17H,7-10,12-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJQAABVNFCQIFDG-WLHGVMLRSA-N
XLogP2.90
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;1-methyl-4-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-yl)piperazine with MolForge

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Related Compounds

Ketotifen Fumarate
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Pizotifen Maleate
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3-[1-(2-Thienyl)-3,4-dihydroisoquinolin-2(1H)-yl]propanoic acid hydrochloride
CID 16194871
US10087191, Example 43
CID 124148950
Piperazine, 1-(4,5-dihydrothieno(2,3-b)(1)benzothiepin-4-yl)-4-methyl-, maleate (1:1)
CID 6444731
Piperazine, 1-(4,9-dihydrothieno(2,3-c)(2)benzothiepin-4-yl)-4-methyl-, maleate (1:1)
CID 6444663
Piperidine, 1-methyl-4-thieno(2,3-c)(2)benzothiepin-4(9H)-ylidene-, maleate (1:1)
CID 6444669
Piperazine, 1-(10,11-dihydro-11-methyldibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)
CID 6444762
Piperazine, 1-methyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)-, maleate (1:2)
CID 6445100
Piperazine, 1-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-4-methyl-, S,S-dioxide, maleate (1:1)
CID 6445149
Piperazine, 1-(2-chloro-4,5-dihydrothieno(2,3-b)(1)benzothiepin-4-yl)-4-methyl-, maleate (1:1)
CID 6445206
Piperazine, 1-methyl-4-(3-phenyl-1-(2-thienyl)propyl)-, (Z)-2-butenedioate (1:2)
CID 6445714

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-methyl-4-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-yl)piperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-methyl-4-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-yl)piperazine (CID 138752620) is (E)-but-2-enedioic acid;1-methyl-4-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-yl)piperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-methyl-4-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-yl)piperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-methyl-4-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-yl)piperazine is CN1CCN(C2Cc3ccccc3Cc3sccc32)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-methyl-4-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-yl)piperazine?
The InChIKey is JQAABVNFCQIFDG-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H22N2S.C4H4O4/c1-19-7-9-20(10-8-19)17-12-14-4-2-3-5-15(14)13-18-16(17)6-11-21-18;5-3(6)1-2-4(7)8/h2-6,11,17H,7-10,12-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-methyl-4-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-yl)piperazine?
(E)-but-2-enedioic acid;1-methyl-4-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-yl)piperazine has a molecular weight of 414.53 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-methyl-4-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-yl)piperazine is sourced from PubChem (CID 138752620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).