2-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methyl-1,3-thiazol-5-yl]acetic acid

C12H17N3O2S — CID 79969420

IUPAC2-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(C2CN3CCN2CC3)sc1CC(=O)O
InChIInChI=1S/C12H17N3O2S/c1-8-10(6-11(16)17)18-12(13-8)9-7-14-2-4-15(9)5-3-14/h9H,2-7H2,1H3,(H,16,17)
InChIKeyTUUWNRQDNLPWRY-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.75
Rot. Bonds3

About 2-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methyl-1,3-thiazol-5-yl]acetic acid

2-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 79969420) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methyl-1,3-thiazol-5-yl]acetic acid
PubChem CID79969420
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name2-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(C2CN3CCN2CC3)sc1CC(=O)O
InChIInChI=1S/C12H17N3O2S/c1-8-10(6-11(16)17)18-12(13-8)9-7-14-2-4-15(9)5-3-14/h9H,2-7H2,1H3,(H,16,17)
InChIKeyTUUWNRQDNLPWRY-UHFFFAOYSA-N
XLogP0.75
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methyl-1,3-thiazol-5-yl]acetic acid (CID 79969420) is 2-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methyl-1,3-thiazol-5-yl]acetic acid is Cc1nc(C2CN3CCN2CC3)sc1CC(=O)O.
What is the InChIKey of 2-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is TUUWNRQDNLPWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-8-10(6-11(16)17)18-12(13-8)9-7-14-2-4-15(9)5-3-14/h9H,2-7H2,1H3,(H,16,17).
What are the key properties of 2-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methyl-1,3-thiazol-5-yl]acetic acid?
2-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 267.35 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 79969420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).