(E)-1-[3-[4-[[1-azabicyclo[2.2.2]octan-4-ylmethoxy(cyclobutylidene)methyl]amino]-1,3-thiazol-5-yl]phenyl]pent-3-ene-1,2-dione;formic acid

C28H33N3O5S — CID 143733036

IUPAC(E)-1-[3-[4-[[1-azabicyclo[2.2.2]octan-4-ylmethoxy(cyclobutylidene)methyl]amino]-1,3-thiazol-5-yl]phenyl]pent-3-ene-1,2-dione;formic acid
SMILESC/C=C/C(=O)C(=O)c1cccc(-c2scnc2NC(OCC23CCN(CC2)CC3)=C2CCC2)c1.O=CO
InChIInChI=1S/C27H31N3O3S.CH2O2/c1-2-5-22(31)23(32)20-8-4-9-21(16-20)24-25(28-18-34-24)29-26(19-6-3-7-19)33-17-27-10-13-30(14-11-27)15-12-27;2-1-3/h2,4-5,8-9,16,18,29H,3,6-7,10-15,17H2,1H3;1H,(H,2,3)/b5-2+;
InChIKeyLLZRREGPPCFKNI-DPZBITMOSA-N
MW523.66 g/mol
LogP5.15
Rot. Bonds9

About (E)-1-[3-[4-[[1-azabicyclo[2.2.2]octan-4-ylmethoxy(cyclobutylidene)methyl]amino]-1,3-thiazol-5-yl]phenyl]pent-3-ene-1,2-dione;formic acid

(E)-1-[3-[4-[[1-azabicyclo[2.2.2]octan-4-ylmethoxy(cyclobutylidene)methyl]amino]-1,3-thiazol-5-yl]phenyl]pent-3-ene-1,2-dione;formic acid (PubChem CID 143733036) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is (E)-1-[3-[4-[[1-azabicyclo[2.2.2]octan-4-ylmethoxy(cyclobutylidene)methyl]amino]-1,3-thiazol-5-yl]phenyl]pent-3-ene-1,2-dione;formic acid.

Molecular Properties

Compound Name(E)-1-[3-[4-[[1-azabicyclo[2.2.2]octan-4-ylmethoxy(cyclobutylidene)methyl]amino]-1,3-thiazol-5-yl]phenyl]pent-3-ene-1,2-dione;formic acid
PubChem CID143733036
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC Name(E)-1-[3-[4-[[1-azabicyclo[2.2.2]octan-4-ylmethoxy(cyclobutylidene)methyl]amino]-1,3-thiazol-5-yl]phenyl]pent-3-ene-1,2-dione;formic acid
SMILESC/C=C/C(=O)C(=O)c1cccc(-c2scnc2NC(OCC23CCN(CC2)CC3)=C2CCC2)c1.O=CO
InChIInChI=1S/C27H31N3O3S.CH2O2/c1-2-5-22(31)23(32)20-8-4-9-21(16-20)24-25(28-18-34-24)29-26(19-6-3-7-19)33-17-27-10-13-30(14-11-27)15-12-27;2-1-3/h2,4-5,8-9,16,18,29H,3,6-7,10-15,17H2,1H3;1H,(H,2,3)/b5-2+;
InChIKeyLLZRREGPPCFKNI-DPZBITMOSA-N
XLogP5.15
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[3-[4-[[1-azabicyclo[2.2.2]octan-4-ylmethoxy(cyclobutylidene)methyl]amino]-1,3-thiazol-5-yl]phenyl]pent-3-ene-1,2-dione;formic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[4-[[1-azabicyclo[2.2.2]octan-4-ylmethoxy(cyclobutylidene)methyl]amino]-1,3-thiazol-5-yl]phenyl]pent-3-ene-1,2-dione;formic acid?
The IUPAC name of (E)-1-[3-[4-[[1-azabicyclo[2.2.2]octan-4-ylmethoxy(cyclobutylidene)methyl]amino]-1,3-thiazol-5-yl]phenyl]pent-3-ene-1,2-dione;formic acid (CID 143733036) is (E)-1-[3-[4-[[1-azabicyclo[2.2.2]octan-4-ylmethoxy(cyclobutylidene)methyl]amino]-1,3-thiazol-5-yl]phenyl]pent-3-ene-1,2-dione;formic acid.
What is the SMILES notation for (E)-1-[3-[4-[[1-azabicyclo[2.2.2]octan-4-ylmethoxy(cyclobutylidene)methyl]amino]-1,3-thiazol-5-yl]phenyl]pent-3-ene-1,2-dione;formic acid?
The canonical SMILES for (E)-1-[3-[4-[[1-azabicyclo[2.2.2]octan-4-ylmethoxy(cyclobutylidene)methyl]amino]-1,3-thiazol-5-yl]phenyl]pent-3-ene-1,2-dione;formic acid is C/C=C/C(=O)C(=O)c1cccc(-c2scnc2NC(OCC23CCN(CC2)CC3)=C2CCC2)c1.O=CO.
What is the InChIKey of (E)-1-[3-[4-[[1-azabicyclo[2.2.2]octan-4-ylmethoxy(cyclobutylidene)methyl]amino]-1,3-thiazol-5-yl]phenyl]pent-3-ene-1,2-dione;formic acid?
The InChIKey is LLZRREGPPCFKNI-DPZBITMOSA-N. The full InChI is InChI=1S/C27H31N3O3S.CH2O2/c1-2-5-22(31)23(32)20-8-4-9-21(16-20)24-25(28-18-34-24)29-26(19-6-3-7-19)33-17-27-10-13-30(14-11-27)15-12-27;2-1-3/h2,4-5,8-9,16,18,29H,3,6-7,10-15,17H2,1H3;1H,(H,2,3)/b5-2+;.
What are the key properties of (E)-1-[3-[4-[[1-azabicyclo[2.2.2]octan-4-ylmethoxy(cyclobutylidene)methyl]amino]-1,3-thiazol-5-yl]phenyl]pent-3-ene-1,2-dione;formic acid?
(E)-1-[3-[4-[[1-azabicyclo[2.2.2]octan-4-ylmethoxy(cyclobutylidene)methyl]amino]-1,3-thiazol-5-yl]phenyl]pent-3-ene-1,2-dione;formic acid has a molecular weight of 523.66 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[4-[[1-azabicyclo[2.2.2]octan-4-ylmethoxy(cyclobutylidene)methyl]amino]-1,3-thiazol-5-yl]phenyl]pent-3-ene-1,2-dione;formic acid is sourced from PubChem (CID 143733036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).