2-[8-(thiatriazol-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C11H15N5O3S — CID 114913490

IUPAC2-[8-(thiatriazol-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2C(=O)Nc1nnns1
InChIInChI=1S/C11H15N5O3S/c17-9(18)5-6-3-7-1-2-8(4-6)16(7)11(19)12-10-13-14-15-20-10/h6-8H,1-5H2,(H,17,18)(H,12,13,15,19)
InChIKeyQYEOIZQXHMMKGB-UHFFFAOYSA-N
MW297.34 g/mol
LogP1.18
Rot. Bonds3

About 2-[8-(thiatriazol-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-(thiatriazol-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 114913490) has the molecular formula C11H15N5O3S and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-[8-(thiatriazol-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(thiatriazol-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID114913490
Molecular FormulaC11H15N5O3S
Molecular Weight297.34 g/mol
Exact Mass297.09
IUPAC Name2-[8-(thiatriazol-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2C(=O)Nc1nnns1
InChIInChI=1S/C11H15N5O3S/c17-9(18)5-6-3-7-1-2-8(4-6)16(7)11(19)12-10-13-14-15-20-10/h6-8H,1-5H2,(H,17,18)(H,12,13,15,19)
InChIKeyQYEOIZQXHMMKGB-UHFFFAOYSA-N
XLogP1.18
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(thiatriazol-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-(thiatriazol-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 114913490) is 2-[8-(thiatriazol-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-(thiatriazol-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-(thiatriazol-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is O=C(O)CC1CC2CCC(C1)N2C(=O)Nc1nnns1.
What is the InChIKey of 2-[8-(thiatriazol-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is QYEOIZQXHMMKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O3S/c17-9(18)5-6-3-7-1-2-8(4-6)16(7)11(19)12-10-13-14-15-20-10/h6-8H,1-5H2,(H,17,18)(H,12,13,15,19).
What are the key properties of 2-[8-(thiatriazol-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-(thiatriazol-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 297.34 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(thiatriazol-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 114913490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).