(E)-but-2-enedioic acid;5-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyridazin-3-yl]-1,3-thiazole

C18H21N5O4S — CID 158735878

IUPAC(E)-but-2-enedioic acid;5-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyridazin-3-yl]-1,3-thiazole
SMILESO=C(O)/C=C/C(=O)O.c1ncc(-c2ccc(N3CCN4CCC3CC4)nn2)s1
InChIInChI=1S/C14H17N5S.C4H4O4/c1-2-14(17-16-12(1)13-9-15-10-20-13)19-8-7-18-5-3-11(19)4-6-18;5-3(6)1-2-4(7)8/h1-2,9-11H,3-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyILRBYMXXVMTZRF-WLHGVMLRSA-N
MW403.46 g/mol
LogP1.60
Rot. Bonds4

About (E)-but-2-enedioic acid;5-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyridazin-3-yl]-1,3-thiazole

(E)-but-2-enedioic acid;5-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyridazin-3-yl]-1,3-thiazole (PubChem CID 158735878) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyridazin-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;5-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyridazin-3-yl]-1,3-thiazole
PubChem CID158735878
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC Name(E)-but-2-enedioic acid;5-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyridazin-3-yl]-1,3-thiazole
SMILESO=C(O)/C=C/C(=O)O.c1ncc(-c2ccc(N3CCN4CCC3CC4)nn2)s1
InChIInChI=1S/C14H17N5S.C4H4O4/c1-2-14(17-16-12(1)13-9-15-10-20-13)19-8-7-18-5-3-11(19)4-6-18;5-3(6)1-2-4(7)8/h1-2,9-11H,3-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyILRBYMXXVMTZRF-WLHGVMLRSA-N
XLogP1.60
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;5-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyridazin-3-yl]-1,3-thiazole?
The IUPAC name of (E)-but-2-enedioic acid;5-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyridazin-3-yl]-1,3-thiazole (CID 158735878) is (E)-but-2-enedioic acid;5-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyridazin-3-yl]-1,3-thiazole.
What is the SMILES notation for (E)-but-2-enedioic acid;5-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyridazin-3-yl]-1,3-thiazole?
The canonical SMILES for (E)-but-2-enedioic acid;5-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyridazin-3-yl]-1,3-thiazole is O=C(O)/C=C/C(=O)O.c1ncc(-c2ccc(N3CCN4CCC3CC4)nn2)s1.
What is the InChIKey of (E)-but-2-enedioic acid;5-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyridazin-3-yl]-1,3-thiazole?
The InChIKey is ILRBYMXXVMTZRF-WLHGVMLRSA-N. The full InChI is InChI=1S/C14H17N5S.C4H4O4/c1-2-14(17-16-12(1)13-9-15-10-20-13)19-8-7-18-5-3-11(19)4-6-18;5-3(6)1-2-4(7)8/h1-2,9-11H,3-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;5-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyridazin-3-yl]-1,3-thiazole?
(E)-but-2-enedioic acid;5-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyridazin-3-yl]-1,3-thiazole has a molecular weight of 403.46 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;5-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyridazin-3-yl]-1,3-thiazole is sourced from PubChem (CID 158735878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).