9-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one

C13H18N2OS — CID 63284666

IUPAC9-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one
SMILESCc1ncsc1CN1C2CCCC1CC(=O)C2
InChIInChI=1S/C13H18N2OS/c1-9-13(17-8-14-9)7-15-10-3-2-4-11(15)6-12(16)5-10/h8,10-11H,2-7H2,1H3
InChIKeyRMFSYFUZTUIWNB-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.54
Rot. Bonds2

About 9-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one

9-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 63284666) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 9-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID63284666
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name9-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one
SMILESCc1ncsc1CN1C2CCCC1CC(=O)C2
InChIInChI=1S/C13H18N2OS/c1-9-13(17-8-14-9)7-15-10-3-2-4-11(15)6-12(16)5-10/h8,10-11H,2-7H2,1H3
InChIKeyRMFSYFUZTUIWNB-UHFFFAOYSA-N
XLogP2.54
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one (CID 63284666) is 9-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one is Cc1ncsc1CN1C2CCCC1CC(=O)C2.
What is the InChIKey of 9-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is RMFSYFUZTUIWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-9-13(17-8-14-9)7-15-10-3-2-4-11(15)6-12(16)5-10/h8,10-11H,2-7H2,1H3.
What are the key properties of 9-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one?
9-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 250.37 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 63284666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).