5-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-1,3-thiazole

C11H17N3S — CID 68865181

IUPAC5-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-1,3-thiazole
SMILESc1ncc(CN2CCN3CCC2CC3)s1
InChIInChI=1S/C11H17N3S/c1-3-13-4-2-10(1)14(6-5-13)8-11-7-12-9-15-11/h7,9-10H,1-6,8H2
InChIKeyXQQUUTAPJQCLAI-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.42
Rot. Bonds2

About 5-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-1,3-thiazole

5-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-1,3-thiazole (PubChem CID 68865181) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 5-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name5-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-1,3-thiazole
PubChem CID68865181
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name5-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-1,3-thiazole
SMILESc1ncc(CN2CCN3CCC2CC3)s1
InChIInChI=1S/C11H17N3S/c1-3-13-4-2-10(1)14(6-5-13)8-11-7-12-9-15-11/h7,9-10H,1-6,8H2
InChIKeyXQQUUTAPJQCLAI-UHFFFAOYSA-N
XLogP1.42
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-1,3-thiazole?
The IUPAC name of 5-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-1,3-thiazole (CID 68865181) is 5-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-1,3-thiazole.
What is the SMILES notation for 5-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-1,3-thiazole?
The canonical SMILES for 5-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-1,3-thiazole is c1ncc(CN2CCN3CCC2CC3)s1.
What is the InChIKey of 5-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-1,3-thiazole?
The InChIKey is XQQUUTAPJQCLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-3-13-4-2-10(1)14(6-5-13)8-11-7-12-9-15-11/h7,9-10H,1-6,8H2.
What are the key properties of 5-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-1,3-thiazole?
5-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-1,3-thiazole has a molecular weight of 223.34 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-1,3-thiazole is sourced from PubChem (CID 68865181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).