(E)-but-2-enedioic acid;3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-benzoxazole

C24H26N2O5 — CID 174292430

IUPAC(E)-but-2-enedioic acid;3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-benzoxazole
SMILESO=C(O)/C=C/C(=O)O.c1ccc(CCN2CCC(c3noc4ccccc34)CC2)cc1
InChIInChI=1S/C20H22N2O.C4H4O4/c1-2-6-16(7-3-1)10-13-22-14-11-17(12-15-22)20-18-8-4-5-9-19(18)23-21-20;5-3(6)1-2-4(7)8/h1-9,17H,10-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWLTAMCGIBABHAH-WLHGVMLRSA-N
MW422.48 g/mol
LogP3.96
Rot. Bonds6

About (E)-but-2-enedioic acid;3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-benzoxazole

(E)-but-2-enedioic acid;3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-benzoxazole (PubChem CID 174292430) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-benzoxazole
PubChem CID174292430
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name(E)-but-2-enedioic acid;3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-benzoxazole
SMILESO=C(O)/C=C/C(=O)O.c1ccc(CCN2CCC(c3noc4ccccc34)CC2)cc1
InChIInChI=1S/C20H22N2O.C4H4O4/c1-2-6-16(7-3-1)10-13-22-14-11-17(12-15-22)20-18-8-4-5-9-19(18)23-21-20;5-3(6)1-2-4(7)8/h1-9,17H,10-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWLTAMCGIBABHAH-WLHGVMLRSA-N
XLogP3.96
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.96
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

2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N,N-diethylethanamine;bis(but-2-enedioic acid)
CID 70410215
3-(1-benzylpiperidin-4-yl)-1,2-benzoxazole;ethane
CID 91553600
4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylbutanoic acid
CID 15941056
1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;but-2-enedioic acid
CID 67593546
3-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pentane-2,4-dione
CID 20707055
3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzoxazole;hydrochloride
CID 13076451
3-[(E)-2-(1-benzylpiperidin-4-yl)ethenyl]-1,2-benzoxazole;(Z)-but-2-enedioic acid
CID 70129743
4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-1-(4-fluorophenyl)but-2-en-1-one
CID 70468999
bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole
CID 67070997
[4-(1,2-benzoxazol-3-yl)piperidin-1-yl] benzoate
CID 13078339
3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole
CID 142644427
N-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-N-ethyl-1-hydroxypropane-2-sulfinamide
CID 167189406

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-benzoxazole?
The IUPAC name of (E)-but-2-enedioic acid;3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-benzoxazole (CID 174292430) is (E)-but-2-enedioic acid;3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-benzoxazole.
What is the SMILES notation for (E)-but-2-enedioic acid;3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-benzoxazole?
The canonical SMILES for (E)-but-2-enedioic acid;3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-benzoxazole is O=C(O)/C=C/C(=O)O.c1ccc(CCN2CCC(c3noc4ccccc34)CC2)cc1.
What is the InChIKey of (E)-but-2-enedioic acid;3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-benzoxazole?
The InChIKey is WLTAMCGIBABHAH-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H22N2O.C4H4O4/c1-2-6-16(7-3-1)10-13-22-14-11-17(12-15-22)20-18-8-4-5-9-19(18)23-21-20;5-3(6)1-2-4(7)8/h1-9,17H,10-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-benzoxazole?
(E)-but-2-enedioic acid;3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 422.48 g/mol, XLogP of 3.96, 6 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;3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 174292430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).