9-(4-tert-butyl-1,3-thiazol-2-yl)-9-azabicyclo[3.3.1]nonan-3-one

C15H22N2OS — CID 55106169

IUPAC9-(4-tert-butyl-1,3-thiazol-2-yl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESCC(C)(C)c1csc(N2C3CCCC2CC(=O)C3)n1
InChIInChI=1S/C15H22N2OS/c1-15(2,3)13-9-19-14(16-13)17-10-5-4-6-11(17)8-12(18)7-10/h9-11H,4-8H2,1-3H3
InChIKeySMNWXZQYRJGVKW-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.53
Rot. Bonds1

About 9-(4-tert-butyl-1,3-thiazol-2-yl)-9-azabicyclo[3.3.1]nonan-3-one

9-(4-tert-butyl-1,3-thiazol-2-yl)-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 55106169) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 9-(4-tert-butyl-1,3-thiazol-2-yl)-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-(4-tert-butyl-1,3-thiazol-2-yl)-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID55106169
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name9-(4-tert-butyl-1,3-thiazol-2-yl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESCC(C)(C)c1csc(N2C3CCCC2CC(=O)C3)n1
InChIInChI=1S/C15H22N2OS/c1-15(2,3)13-9-19-14(16-13)17-10-5-4-6-11(17)8-12(18)7-10/h9-11H,4-8H2,1-3H3
InChIKeySMNWXZQYRJGVKW-UHFFFAOYSA-N
XLogP3.53
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-tert-butyl-1,3-thiazol-2-yl)-1,3-diazinan-2-one
CID 115371046
2-(9-azabicyclo[3.3.1]nonan-9-yl)-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole
CID 174340239
2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-tert-butyl-3,4-difluorophenyl)-1,3-thiazole
CID 174340204
(4-tert-butyl-1,3-thiazol-2-yl)-cyclopropylmethanone
CID 143011801
9-(2-cyclopentylethyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 62712336
9-(3,3-dimethylbutan-2-yl)-9-azabicyclo[3.3.1]nonan-3-one
CID 104830042
9-(2-methyl-2-thiophen-2-ylpropyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 80527761
[2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]cyclopentyl]methanamine
CID 81010240
N-[(4-tert-butyl-1,3-thiazol-2-yl)-cyclopentylmethyl]cyclopropanamine
CID 62070387
9-(3,4-dichlorophenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 62713577
9-[2-(1-methylpiperidin-4-yl)ethyl]-9-azabicyclo[3.3.1]nonan-3-one
CID 114516711
ethane;9-hydroxy-9-azabicyclo[3.3.1]nonan-3-one
CID 159223821

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-1,3-thiazol-2-yl)-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-(4-tert-butyl-1,3-thiazol-2-yl)-9-azabicyclo[3.3.1]nonan-3-one (CID 55106169) is 9-(4-tert-butyl-1,3-thiazol-2-yl)-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-(4-tert-butyl-1,3-thiazol-2-yl)-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-(4-tert-butyl-1,3-thiazol-2-yl)-9-azabicyclo[3.3.1]nonan-3-one is CC(C)(C)c1csc(N2C3CCCC2CC(=O)C3)n1.
What is the InChIKey of 9-(4-tert-butyl-1,3-thiazol-2-yl)-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is SMNWXZQYRJGVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-15(2,3)13-9-19-14(16-13)17-10-5-4-6-11(17)8-12(18)7-10/h9-11H,4-8H2,1-3H3.
What are the key properties of 9-(4-tert-butyl-1,3-thiazol-2-yl)-9-azabicyclo[3.3.1]nonan-3-one?
9-(4-tert-butyl-1,3-thiazol-2-yl)-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 278.42 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butyl-1,3-thiazol-2-yl)-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 55106169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).