1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)ethanone

C13H19N3OS — CID 138035783

IUPAC1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)N2CCN3CCC2C3)c(C)s1
InChIInChI=1S/C13H19N3OS/c1-9-12(14-10(2)18-9)7-13(17)16-6-5-15-4-3-11(16)8-15/h11H,3-8H2,1-2H3
InChIKeyOUUUSCVLMJGQTQ-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.22
Rot. Bonds2

About 1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)ethanone

1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)ethanone (PubChem CID 138035783) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)ethanone
PubChem CID138035783
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)N2CCN3CCC2C3)c(C)s1
InChIInChI=1S/C13H19N3OS/c1-9-12(14-10(2)18-9)7-13(17)16-6-5-15-4-3-11(16)8-15/h11H,3-8H2,1-2H3
InChIKeyOUUUSCVLMJGQTQ-UHFFFAOYSA-N
XLogP1.22
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)ethanone (CID 138035783) is 1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)ethanone is Cc1nc(CC(=O)N2CCN3CCC2C3)c(C)s1.
What is the InChIKey of 1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is OUUUSCVLMJGQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-9-12(14-10(2)18-9)7-13(17)16-6-5-15-4-3-11(16)8-15/h11H,3-8H2,1-2H3.
What are the key properties of 1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)ethanone?
1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 265.38 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 138035783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).