ethyl 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate

C14H19N3O3S — CID 116697644

IUPACethyl 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)NC2CN3CCC2CC3)cs1
InChIInChI=1S/C14H19N3O3S/c1-2-20-14(19)13-16-11(8-21-13)12(18)15-10-7-17-5-3-9(10)4-6-17/h8-10H,2-7H2,1H3,(H,15,18)
InChIKeyRJWQSFIEYVXSSP-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.14
Rot. Bonds4

About ethyl 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate

ethyl 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate (PubChem CID 116697644) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is ethyl 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate
PubChem CID116697644
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Nameethyl 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)NC2CN3CCC2CC3)cs1
InChIInChI=1S/C14H19N3O3S/c1-2-20-14(19)13-16-11(8-21-13)12(18)15-10-7-17-5-3-9(10)4-6-17/h8-10H,2-7H2,1H3,(H,15,18)
InChIKeyRJWQSFIEYVXSSP-UHFFFAOYSA-N
XLogP1.14
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(2-methyloxolan-3-yl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116698196
ethyl 4-(cyclopent-3-en-1-ylcarbamoyl)-1,3-thiazole-2-carboxylate
CID 116698257
ethyl 4-[(4-ethylcyclohexyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697832
ethyl 4-[(3,4-dimethylcyclohexyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116698092
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 23599504
ethyl 4-(3,5-dimethylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 116697657
ethyl 4-(2-piperazin-1-ylethylcarbamoyl)-1,3-thiazole-2-carboxylate
CID 116697783
ethyl 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 116697785
ethyl 4-[(1-methylcyclopropyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116698267
ethyl 4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 116697871
ethyl 4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,3-thiazole-2-carboxylate
CID 116698125
ethyl 4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 116698217

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate (CID 116697644) is ethyl 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C(=O)NC2CN3CCC2CC3)cs1.
What is the InChIKey of ethyl 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate?
The InChIKey is RJWQSFIEYVXSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-2-20-14(19)13-16-11(8-21-13)12(18)15-10-7-17-5-3-9(10)4-6-17/h8-10H,2-7H2,1H3,(H,15,18).
What are the key properties of ethyl 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate?
ethyl 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate has a molecular weight of 309.39 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 116697644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).