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

C12H17N3OS — CID 20589866

IUPAC5-(methylamino)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one
SMILESCNC1CC2CC2CN(Cc2cncs2)C1=O
InChIInChI=1S/C12H17N3OS/c1-13-11-3-8-2-9(8)5-15(12(11)16)6-10-4-14-7-17-10/h4,7-9,11,13H,2-3,5-6H2,1H3
InChIKeyLWWUESXULAJAPI-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.10
Rot. Bonds3

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

5-(methylamino)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one (PubChem CID 20589866) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 5-(methylamino)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one.

Molecular Properties

Compound Name5-(methylamino)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one
PubChem CID20589866
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name5-(methylamino)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one
SMILESCNC1CC2CC2CN(Cc2cncs2)C1=O
InChIInChI=1S/C12H17N3OS/c1-13-11-3-8-2-9(8)5-15(12(11)16)6-10-4-14-7-17-10/h4,7-9,11,13H,2-3,5-6H2,1H3
InChIKeyLWWUESXULAJAPI-UHFFFAOYSA-N
XLogP1.10
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one?
The IUPAC name of 5-(methylamino)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one (CID 20589866) is 5-(methylamino)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one.
What is the SMILES notation for 5-(methylamino)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one?
The canonical SMILES for 5-(methylamino)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one is CNC1CC2CC2CN(Cc2cncs2)C1=O.
What is the InChIKey of 5-(methylamino)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one?
The InChIKey is LWWUESXULAJAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-13-11-3-8-2-9(8)5-15(12(11)16)6-10-4-14-7-17-10/h4,7-9,11,13H,2-3,5-6H2,1H3.
What are the key properties of 5-(methylamino)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one?
5-(methylamino)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one has a molecular weight of 251.35 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one is sourced from PubChem (CID 20589866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).