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

C13H18F3N3S — CID 129270150

IUPAC5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole
SMILESCN1CC2CCC(C1)N2Cc1cnc(CC(F)(F)F)s1
InChIInChI=1S/C13H18F3N3S/c1-18-6-9-2-3-10(7-18)19(9)8-11-5-17-12(20-11)4-13(14,15)16/h5,9-10H,2-4,6-8H2,1H3
InChIKeyHORJLAQJHIIJLL-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.53
Rot. Bonds3

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

5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole (PubChem CID 129270150) has the molecular formula C13H18F3N3S and a molecular weight of 305.37 g/mol. Its IUPAC name is 5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole.

Molecular Properties

Compound Name5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole
PubChem CID129270150
Molecular FormulaC13H18F3N3S
Molecular Weight305.37 g/mol
Exact Mass305.12
IUPAC Name5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole
SMILESCN1CC2CCC(C1)N2Cc1cnc(CC(F)(F)F)s1
InChIInChI=1S/C13H18F3N3S/c1-18-6-9-2-3-10(7-18)19(9)8-11-5-17-12(20-11)4-13(14,15)16/h5,9-10H,2-4,6-8H2,1H3
InChIKeyHORJLAQJHIIJLL-UHFFFAOYSA-N
XLogP2.53
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole?
The IUPAC name of 5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole (CID 129270150) is 5-[(3-methyl-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-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole?
The canonical SMILES for 5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole is CN1CC2CCC(C1)N2Cc1cnc(CC(F)(F)F)s1.
What is the InChIKey of 5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole?
The InChIKey is HORJLAQJHIIJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3S/c1-18-6-9-2-3-10(7-18)19(9)8-11-5-17-12(20-11)4-13(14,15)16/h5,9-10H,2-4,6-8H2,1H3.
What are the key properties of 5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole?
5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole has a molecular weight of 305.37 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole is sourced from PubChem (CID 129270150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).