2-[8-(1,2,5-thiadiazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C12H15N3O3S — CID 79614792

IUPAC2-[8-(1,2,5-thiadiazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2C(=O)c1cnsn1
InChIInChI=1S/C12H15N3O3S/c16-11(17)5-7-3-8-1-2-9(4-7)15(8)12(18)10-6-13-19-14-10/h6-9H,1-5H2,(H,16,17)
InChIKeyXAMGTTZGJVMOCB-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.40
Rot. Bonds3

About 2-[8-(1,2,5-thiadiazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-(1,2,5-thiadiazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 79614792) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-[8-(1,2,5-thiadiazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(1,2,5-thiadiazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID79614792
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2-[8-(1,2,5-thiadiazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2C(=O)c1cnsn1
InChIInChI=1S/C12H15N3O3S/c16-11(17)5-7-3-8-1-2-9(4-7)15(8)12(18)10-6-13-19-14-10/h6-9H,1-5H2,(H,16,17)
InChIKeyXAMGTTZGJVMOCB-UHFFFAOYSA-N
XLogP1.40
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(1,2,5-thiadiazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-(1,2,5-thiadiazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 79614792) is 2-[8-(1,2,5-thiadiazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-(1,2,5-thiadiazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-(1,2,5-thiadiazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is O=C(O)CC1CC2CCC(C1)N2C(=O)c1cnsn1.
What is the InChIKey of 2-[8-(1,2,5-thiadiazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is XAMGTTZGJVMOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c16-11(17)5-7-3-8-1-2-9(4-7)15(8)12(18)10-6-13-19-14-10/h6-9H,1-5H2,(H,16,17).
What are the key properties of 2-[8-(1,2,5-thiadiazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-(1,2,5-thiadiazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 281.34 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(1,2,5-thiadiazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 79614792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).