(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methanone

C13H16F3N3OS — CID 129269848

IUPAC(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methanone
SMILESCN1CC2CCC(C1)N2C(=O)c1cnc(CC(F)(F)F)s1
InChIInChI=1S/C13H16F3N3OS/c1-18-6-8-2-3-9(7-18)19(8)12(20)10-5-17-11(21-10)4-13(14,15)16/h5,8-9H,2-4,6-7H2,1H3
InChIKeyMCIQDLOUAHLIRZ-UHFFFAOYSA-N
MW319.35 g/mol
LogP2.17
Rot. Bonds2

About (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methanone

(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methanone (PubChem CID 129269848) has the molecular formula C13H16F3N3OS and a molecular weight of 319.35 g/mol. Its IUPAC name is (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methanone
PubChem CID129269848
Molecular FormulaC13H16F3N3OS
Molecular Weight319.35 g/mol
Exact Mass319.10
IUPAC Name(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methanone
SMILESCN1CC2CCC(C1)N2C(=O)c1cnc(CC(F)(F)F)s1
InChIInChI=1S/C13H16F3N3OS/c1-18-6-8-2-3-9(7-18)19(8)12(20)10-5-17-11(21-10)4-13(14,15)16/h5,8-9H,2-4,6-7H2,1H3
InChIKeyMCIQDLOUAHLIRZ-UHFFFAOYSA-N
XLogP2.17
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-methyl-4-(2-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 60311992
(2-Propyl-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone
CID 71929554
(2-Cyclopropyl-1,3-thiazol-5-yl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 86796249
5-[(3-Ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole
CID 129269336
5-[(3-Propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole
CID 129269423
5-[(3-Methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole
CID 129270150
5-[(3-Butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole
CID 137444380
(3-Propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methanone
CID 140929189
3,8-Dimethyl-3,8-diazabicyclo[3.2.1]octane;ethane;2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carbaldehyde
CID 145332387
2-propyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride
CID 120810578
2-propyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 120810579
2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;hydrochloride
CID 120812400

Frequently Asked Questions

What is the IUPAC name of (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methanone?
The IUPAC name of (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methanone (CID 129269848) is (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methanone is CN1CC2CCC(C1)N2C(=O)c1cnc(CC(F)(F)F)s1.
What is the InChIKey of (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methanone?
The InChIKey is MCIQDLOUAHLIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3OS/c1-18-6-8-2-3-9(7-18)19(8)12(20)10-5-17-11(21-10)4-13(14,15)16/h5,8-9H,2-4,6-7H2,1H3.
What are the key properties of (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methanone?
(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methanone has a molecular weight of 319.35 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 129269848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).