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

C16H24F3N3S — CID 137444380

IUPAC5-[(3-butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole
SMILESCCC(C)N1CC2CCC(C1)N2Cc1cnc(CC(F)(F)F)s1
InChIInChI=1S/C16H24F3N3S/c1-3-11(2)21-8-12-4-5-13(9-21)22(12)10-14-7-20-15(23-14)6-16(17,18)19/h7,11-13H,3-6,8-10H2,1-2H3
InChIKeyCJPXLZYJSXTFOG-UHFFFAOYSA-N
MW347.45 g/mol
LogP3.69
Rot. Bonds5

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

5-[(3-butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole (PubChem CID 137444380) has the molecular formula C16H24F3N3S and a molecular weight of 347.45 g/mol. Its IUPAC name is 5-[(3-butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole.

Molecular Properties

Compound Name5-[(3-butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole
PubChem CID137444380
Molecular FormulaC16H24F3N3S
Molecular Weight347.45 g/mol
Exact Mass347.16
IUPAC Name5-[(3-butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole
SMILESCCC(C)N1CC2CCC(C1)N2Cc1cnc(CC(F)(F)F)s1
InChIInChI=1S/C16H24F3N3S/c1-3-11(2)21-8-12-4-5-13(9-21)22(12)10-14-7-20-15(23-14)6-16(17,18)19/h7,11-13H,3-6,8-10H2,1-2H3
InChIKeyCJPXLZYJSXTFOG-UHFFFAOYSA-N
XLogP3.69
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,4-Difluoro-2-methylpiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethanamine
CID 118302998
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
(3-Methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methanone
CID 129269848
5-[(3-Methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole
CID 129270150
(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
2-Tert-butyl-5-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazole
CID 146338346
5-[(3,3-Difluoropiperidin-1-yl)methyl]-2-methyl-1,3-thiazole;ethane
CID 153556178
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 61281410
N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 115726889
1-[[2-(Trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidin-3-amine
CID 120834832
N-methyl-N-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride
CID 120836460

Frequently Asked Questions

What is the IUPAC name of 5-[(3-butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole?
The IUPAC name of 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) is 5-[(3-butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole.
What is the SMILES notation for 5-[(3-butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole?
The canonical SMILES for 5-[(3-butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole is CCC(C)N1CC2CCC(C1)N2Cc1cnc(CC(F)(F)F)s1.
What is the InChIKey of 5-[(3-butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole?
The InChIKey is CJPXLZYJSXTFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3S/c1-3-11(2)21-8-12-4-5-13(9-21)22(12)10-14-7-20-15(23-14)6-16(17,18)19/h7,11-13H,3-6,8-10H2,1-2H3.
What are the key properties of 5-[(3-butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole?
5-[(3-butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole has a molecular weight of 347.45 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole is sourced from PubChem (CID 137444380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).