5-(methylamino)-3-(1,3,4-thiadiazol-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one

C11H16N4OS — CID 20589837

IUPAC5-(methylamino)-3-(1,3,4-thiadiazol-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one
SMILESCNC1CC2CC2CN(Cc2nncs2)C1=O
InChIInChI=1S/C11H16N4OS/c1-12-9-3-7-2-8(7)4-15(11(9)16)5-10-14-13-6-17-10/h6-9,12H,2-5H2,1H3
InChIKeyGNVQOKXKUYRJJZ-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.49
Rot. Bonds3

About 5-(methylamino)-3-(1,3,4-thiadiazol-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one

5-(methylamino)-3-(1,3,4-thiadiazol-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one (PubChem CID 20589837) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 5-(methylamino)-3-(1,3,4-thiadiazol-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one.

Molecular Properties

Compound Name5-(methylamino)-3-(1,3,4-thiadiazol-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one
PubChem CID20589837
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name5-(methylamino)-3-(1,3,4-thiadiazol-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one
SMILESCNC1CC2CC2CN(Cc2nncs2)C1=O
InChIInChI=1S/C11H16N4OS/c1-12-9-3-7-2-8(7)4-15(11(9)16)5-10-14-13-6-17-10/h6-9,12H,2-5H2,1H3
InChIKeyGNVQOKXKUYRJJZ-UHFFFAOYSA-N
XLogP0.49
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-3-(1,3,4-thiadiazol-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one?
The IUPAC name of 5-(methylamino)-3-(1,3,4-thiadiazol-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one (CID 20589837) is 5-(methylamino)-3-(1,3,4-thiadiazol-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one.
What is the SMILES notation for 5-(methylamino)-3-(1,3,4-thiadiazol-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one?
The canonical SMILES for 5-(methylamino)-3-(1,3,4-thiadiazol-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one is CNC1CC2CC2CN(Cc2nncs2)C1=O.
What is the InChIKey of 5-(methylamino)-3-(1,3,4-thiadiazol-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one?
The InChIKey is GNVQOKXKUYRJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-12-9-3-7-2-8(7)4-15(11(9)16)5-10-14-13-6-17-10/h6-9,12H,2-5H2,1H3.
What are the key properties of 5-(methylamino)-3-(1,3,4-thiadiazol-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one?
5-(methylamino)-3-(1,3,4-thiadiazol-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one has a molecular weight of 252.34 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-3-(1,3,4-thiadiazol-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one is sourced from PubChem (CID 20589837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).