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

C14H20F3N3S — CID 129269336

IUPAC5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole
SMILESCCN1CC2CCC(C1)N2Cc1cnc(CC(F)(F)F)s1
InChIInChI=1S/C14H20F3N3S/c1-2-19-7-10-3-4-11(8-19)20(10)9-12-6-18-13(21-12)5-14(15,16)17/h6,10-11H,2-5,7-9H2,1H3
InChIKeyYIIACUGIQJWHOS-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.92
Rot. Bonds4

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

5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole (PubChem CID 129269336) has the molecular formula C14H20F3N3S and a molecular weight of 319.40 g/mol. Its IUPAC name is 5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole.

Molecular Properties

Compound Name5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole
PubChem CID129269336
Molecular FormulaC14H20F3N3S
Molecular Weight319.40 g/mol
Exact Mass319.13
IUPAC Name5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole
SMILESCCN1CC2CCC(C1)N2Cc1cnc(CC(F)(F)F)s1
InChIInChI=1S/C14H20F3N3S/c1-2-19-7-10-3-4-11(8-19)20(10)9-12-6-18-13(21-12)5-14(15,16)17/h6,10-11H,2-5,7-9H2,1H3
InChIKeyYIIACUGIQJWHOS-UHFFFAOYSA-N
XLogP2.92
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole?
The IUPAC name of 5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole (CID 129269336) is 5-[(3-ethyl-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-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole?
The canonical SMILES for 5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole is CCN1CC2CCC(C1)N2Cc1cnc(CC(F)(F)F)s1.
What is the InChIKey of 5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole?
The InChIKey is YIIACUGIQJWHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3S/c1-2-19-7-10-3-4-11(8-19)20(10)9-12-6-18-13(21-12)5-14(15,16)17/h6,10-11H,2-5,7-9H2,1H3.
What are the key properties of 5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole?
5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole has a molecular weight of 319.40 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole is sourced from PubChem (CID 129269336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).