ethyl 2-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-4-yl]acetate

C15H23N3O2S — CID 80574460

IUPACethyl 2-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(N2CCC3CCC(C2)N3C)n1
InChIInChI=1S/C15H23N3O2S/c1-3-20-14(19)8-11-10-21-15(16-11)18-7-6-12-4-5-13(9-18)17(12)2/h10,12-13H,3-9H2,1-2H3
InChIKeyDFRPUBPMVPVRGF-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.92
Rot. Bonds4

About ethyl 2-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-4-yl]acetate

ethyl 2-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-4-yl]acetate (PubChem CID 80574460) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is ethyl 2-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-4-yl]acetate
PubChem CID80574460
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Nameethyl 2-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(N2CCC3CCC(C2)N3C)n1
InChIInChI=1S/C15H23N3O2S/c1-3-20-14(19)8-11-10-21-15(16-11)18-7-6-12-4-5-13(9-18)17(12)2/h10,12-13H,3-9H2,1-2H3
InChIKeyDFRPUBPMVPVRGF-UHFFFAOYSA-N
XLogP1.92
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-(azepan-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574155
ethyl 2-[2-(3,4-dimethoxypyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 103541690
methyl 2-[2-(3-methylpyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574515
ethyl 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574451
ethyl 2-[2-(2-ethylpiperidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574752
methyl 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazol-4-yl]acetate
CID 80576981
2-[2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazol-4-yl]acetic acid
CID 80576869
ethyl 2-[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-thiazol-4-yl]acetate
CID 80576722
ethyl 3-[2-(4-methoxypiperidin-1-yl)-1,3-thiazol-4-yl]propanoate
CID 103486208
ethyl 3-[2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoate
CID 103487545
methyl 2-[2-(4-propylpiperidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 80576933
ethyl 2-[2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-4-yl]acetate
CID 168662123

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-4-yl]acetate (CID 80574460) is ethyl 2-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(N2CCC3CCC(C2)N3C)n1.
What is the InChIKey of ethyl 2-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-4-yl]acetate?
The InChIKey is DFRPUBPMVPVRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-3-20-14(19)8-11-10-21-15(16-11)18-7-6-12-4-5-13(9-18)17(12)2/h10,12-13H,3-9H2,1-2H3.
What are the key properties of ethyl 2-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-4-yl]acetate has a molecular weight of 309.44 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 80574460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).