(E)-4-[[4-[[5-(3-cyanophenyl)-1,3-thiazol-4-yl]carbamoyloxymethyl]-1-azabicyclo[2.2.2]octan-2-yl]oxy]-4-oxobut-2-enoic acid

C23H22N4O6S — CID 163636454

IUPAC(E)-4-[[4-[[5-(3-cyanophenyl)-1,3-thiazol-4-yl]carbamoyloxymethyl]-1-azabicyclo[2.2.2]octan-2-yl]oxy]-4-oxobut-2-enoic acid
SMILESN#Cc1cccc(-c2scnc2NC(=O)OCC23CCN(CC2)C(OC(=O)/C=C/C(=O)O)C3)c1
InChIInChI=1S/C23H22N4O6S/c24-12-15-2-1-3-16(10-15)20-21(25-14-34-20)26-22(31)32-13-23-6-8-27(9-7-23)17(11-23)33-19(30)5-4-18(28)29/h1-5,10,14,17H,6-9,11,13H2,(H,26,31)(H,28,29)/b5-4+
InChIKeyIANBMLGBIXTRPF-SNAWJCMRSA-N
MW482.52 g/mol
LogP3.23
Rot. Bonds7

About (E)-4-[[4-[[5-(3-cyanophenyl)-1,3-thiazol-4-yl]carbamoyloxymethyl]-1-azabicyclo[2.2.2]octan-2-yl]oxy]-4-oxobut-2-enoic acid

(E)-4-[[4-[[5-(3-cyanophenyl)-1,3-thiazol-4-yl]carbamoyloxymethyl]-1-azabicyclo[2.2.2]octan-2-yl]oxy]-4-oxobut-2-enoic acid (PubChem CID 163636454) has the molecular formula C23H22N4O6S and a molecular weight of 482.52 g/mol. Its IUPAC name is (E)-4-[[4-[[5-(3-cyanophenyl)-1,3-thiazol-4-yl]carbamoyloxymethyl]-1-azabicyclo[2.2.2]octan-2-yl]oxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[4-[[5-(3-cyanophenyl)-1,3-thiazol-4-yl]carbamoyloxymethyl]-1-azabicyclo[2.2.2]octan-2-yl]oxy]-4-oxobut-2-enoic acid
PubChem CID163636454
Molecular FormulaC23H22N4O6S
Molecular Weight482.52 g/mol
Exact Mass482.13
IUPAC Name(E)-4-[[4-[[5-(3-cyanophenyl)-1,3-thiazol-4-yl]carbamoyloxymethyl]-1-azabicyclo[2.2.2]octan-2-yl]oxy]-4-oxobut-2-enoic acid
SMILESN#Cc1cccc(-c2scnc2NC(=O)OCC23CCN(CC2)C(OC(=O)/C=C/C(=O)O)C3)c1
InChIInChI=1S/C23H22N4O6S/c24-12-15-2-1-3-16(10-15)20-21(25-14-34-20)26-22(31)32-13-23-6-8-27(9-7-23)17(11-23)33-19(30)5-4-18(28)29/h1-5,10,14,17H,6-9,11,13H2,(H,26,31)(H,28,29)/b5-4+
InChIKeyIANBMLGBIXTRPF-SNAWJCMRSA-N
XLogP3.23
TPSA141.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-4-[[4-[[5-(3-cyanophenyl)-1,3-thiazol-4-yl]carbamoyloxymethyl]-1-azabicyclo[2.2.2]octan-2-yl]oxy]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(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
1-azabicyclo[3.2.1]octan-4-ylmethyl N-(5-phenyl-1,3-thiazol-4-yl)carbamate;hydrochloride
CID 161456237
1-azabicyclo[3.2.1]octan-3-ylmethyl N-(5-phenyl-1,3-thiazol-4-yl)carbamate
CID 59291539
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-1,3-thiazol-4-yl]carbamate
CID 59291288
1-azabicyclo[2.2.2]octan-3-yl N-(5-phenyl-1,3-thiazol-4-yl)carbamate
CID 59291268
1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(fluoromethyl)-5-phenyl-1,3-thiazol-4-yl]carbamate
CID 59291350
[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate bromide
CID 25006198
2-[[4-[4-(3-cyanophenyl)phenyl]-1-(thian-4-yl)piperidin-4-yl]amino]-N-(3,5-dichlorophenyl)acetamide
CID 59107070
1-azabicyclo[2.2.2]octan-3-ylmethyl N-(5-thiophen-2-yl-1,3-thiazol-4-yl)carbamate
CID 59291287
N-(3-cyanophenyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 4799463
3-[2-(3-cyanoanilino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63336183
4-(3-cyanophenoxy)but-2-enoic acid
CID 76940598

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[4-[[5-(3-cyanophenyl)-1,3-thiazol-4-yl]carbamoyloxymethyl]-1-azabicyclo[2.2.2]octan-2-yl]oxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[4-[[5-(3-cyanophenyl)-1,3-thiazol-4-yl]carbamoyloxymethyl]-1-azabicyclo[2.2.2]octan-2-yl]oxy]-4-oxobut-2-enoic acid (CID 163636454) is (E)-4-[[4-[[5-(3-cyanophenyl)-1,3-thiazol-4-yl]carbamoyloxymethyl]-1-azabicyclo[2.2.2]octan-2-yl]oxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[4-[[5-(3-cyanophenyl)-1,3-thiazol-4-yl]carbamoyloxymethyl]-1-azabicyclo[2.2.2]octan-2-yl]oxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[4-[[5-(3-cyanophenyl)-1,3-thiazol-4-yl]carbamoyloxymethyl]-1-azabicyclo[2.2.2]octan-2-yl]oxy]-4-oxobut-2-enoic acid is N#Cc1cccc(-c2scnc2NC(=O)OCC23CCN(CC2)C(OC(=O)/C=C/C(=O)O)C3)c1.
What is the InChIKey of (E)-4-[[4-[[5-(3-cyanophenyl)-1,3-thiazol-4-yl]carbamoyloxymethyl]-1-azabicyclo[2.2.2]octan-2-yl]oxy]-4-oxobut-2-enoic acid?
The InChIKey is IANBMLGBIXTRPF-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H22N4O6S/c24-12-15-2-1-3-16(10-15)20-21(25-14-34-20)26-22(31)32-13-23-6-8-27(9-7-23)17(11-23)33-19(30)5-4-18(28)29/h1-5,10,14,17H,6-9,11,13H2,(H,26,31)(H,28,29)/b5-4+.
What are the key properties of (E)-4-[[4-[[5-(3-cyanophenyl)-1,3-thiazol-4-yl]carbamoyloxymethyl]-1-azabicyclo[2.2.2]octan-2-yl]oxy]-4-oxobut-2-enoic acid?
(E)-4-[[4-[[5-(3-cyanophenyl)-1,3-thiazol-4-yl]carbamoyloxymethyl]-1-azabicyclo[2.2.2]octan-2-yl]oxy]-4-oxobut-2-enoic acid has a molecular weight of 482.52 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[4-[[5-(3-cyanophenyl)-1,3-thiazol-4-yl]carbamoyloxymethyl]-1-azabicyclo[2.2.2]octan-2-yl]oxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 163636454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).