(E)-but-2-enedioic acid;4-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-1,3-benzoxazol-2-amine

C21H24N6O7 — CID 22036400

IUPAC(E)-but-2-enedioic acid;4-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-1,3-benzoxazol-2-amine
SMILESNc1nc2c(OCCOc3nccnc3N3CCNCC3)cccc2o1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H20N6O3.C4H4O4/c18-17-22-14-12(2-1-3-13(14)26-17)24-10-11-25-16-15(20-4-5-21-16)23-8-6-19-7-9-23;5-3(6)1-2-4(7)8/h1-5,19H,6-11H2,(H2,18,22);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyAWAITUGNUGDCTD-WLHGVMLRSA-N
MW472.46 g/mol
LogP0.78
Rot. Bonds8

About (E)-but-2-enedioic acid;4-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-1,3-benzoxazol-2-amine

(E)-but-2-enedioic acid;4-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-1,3-benzoxazol-2-amine (PubChem CID 22036400) has the molecular formula C21H24N6O7 and a molecular weight of 472.46 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-1,3-benzoxazol-2-amine
PubChem CID22036400
Molecular FormulaC21H24N6O7
Molecular Weight472.46 g/mol
Exact Mass472.17
IUPAC Name(E)-but-2-enedioic acid;4-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-1,3-benzoxazol-2-amine
SMILESNc1nc2c(OCCOc3nccnc3N3CCNCC3)cccc2o1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H20N6O3.C4H4O4/c18-17-22-14-12(2-1-3-13(14)26-17)24-10-11-25-16-15(20-4-5-21-16)23-8-6-19-7-9-23;5-3(6)1-2-4(7)8/h1-5,19H,6-11H2,(H2,18,22);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyAWAITUGNUGDCTD-WLHGVMLRSA-N
XLogP0.78
TPSA186.16 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;4-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-1,3-benzoxazol-2-amine with MolForge

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Related Compounds

8-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]quinoline
CID 22036264
5-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]quinoxaline
CID 22036271
4-[3-[2-(2-aminoquinolin-8-yl)oxyethoxy]pyrazin-2-yl]piperazine-1-carboxylic acid
CID 22036502
7-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-1H-indole
CID 22036358
8-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-4H-1,4-benzoxazin-3-one
CID 22036369
2-[2-[(2-methylsulfanyl-3-pyridinyl)oxy]ethoxy]-3-piperazin-1-ylpyrazine
CID 22036488
2-[2-(2,6-difluorophenoxy)ethoxy]-3-piperazin-1-ylpyrazine
CID 22036368
5-nitro-8-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]quinoline
CID 22036476
N-phenyl-3-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]aniline
CID 22036521
8-[2-[3-(2-methylpiperazin-1-yl)pyrazin-2-yl]oxyethoxy]quinolin-2-amine
CID 22036290
2-piperazin-1-yl-3-(2-thiophen-3-yloxyethoxy)pyrazine
CID 22036428
2-[2-[(6-chloro-3-pyridinyl)oxy]ethoxy]-3-piperazin-1-ylpyrazine
CID 22036286

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;4-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-1,3-benzoxazol-2-amine?
The IUPAC name of (E)-but-2-enedioic acid;4-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-1,3-benzoxazol-2-amine (CID 22036400) is (E)-but-2-enedioic acid;4-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-1,3-benzoxazol-2-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;4-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-1,3-benzoxazol-2-amine?
The canonical SMILES for (E)-but-2-enedioic acid;4-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-1,3-benzoxazol-2-amine is Nc1nc2c(OCCOc3nccnc3N3CCNCC3)cccc2o1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-1,3-benzoxazol-2-amine?
The InChIKey is AWAITUGNUGDCTD-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H20N6O3.C4H4O4/c18-17-22-14-12(2-1-3-13(14)26-17)24-10-11-25-16-15(20-4-5-21-16)23-8-6-19-7-9-23;5-3(6)1-2-4(7)8/h1-5,19H,6-11H2,(H2,18,22);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-1,3-benzoxazol-2-amine?
(E)-but-2-enedioic acid;4-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-1,3-benzoxazol-2-amine has a molecular weight of 472.46 g/mol, XLogP of 0.78, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 22036400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).