3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane;ethane;2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carbaldehyde

C16H26F3N3OS — CID 145332387

IUPAC3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane;ethane;2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carbaldehyde
SMILESCC.CN1CC2CCC(C1)N2C.O=Cc1cnc(CC(F)(F)F)s1
InChIInChI=1S/C8H16N2.C6H4F3NOS.C2H6/c1-9-5-7-3-4-8(6-9)10(7)2;7-6(8,9)1-5-10-2-4(3-11)12-5;1-2/h7-8H,3-6H2,1-2H3;2-3H,1H2;1-2H3
InChIKeyWWSCSWIIFUNJIR-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.48
Rot. Bonds2

About 3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane;ethane;2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carbaldehyde

3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane;ethane;2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carbaldehyde (PubChem CID 145332387) has the molecular formula C16H26F3N3OS and a molecular weight of 365.47 g/mol. Its IUPAC name is 3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane;ethane;2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane;ethane;2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carbaldehyde
PubChem CID145332387
Molecular FormulaC16H26F3N3OS
Molecular Weight365.47 g/mol
Exact Mass365.17
IUPAC Name3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane;ethane;2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carbaldehyde
SMILESCC.CN1CC2CCC(C1)N2C.O=Cc1cnc(CC(F)(F)F)s1
InChIInChI=1S/C8H16N2.C6H4F3NOS.C2H6/c1-9-5-7-3-4-8(6-9)10(7)2;7-6(8,9)1-5-10-2-4(3-11)12-5;1-2/h7-8H,3-6H2,1-2H3;2-3H,1H2;1-2H3
InChIKeyWWSCSWIIFUNJIR-UHFFFAOYSA-N
XLogP3.48
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane;ethane;2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane;ethane;2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carbaldehyde (CID 145332387) is 3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane;ethane;2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane;ethane;2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane;ethane;2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carbaldehyde is CC.CN1CC2CCC(C1)N2C.O=Cc1cnc(CC(F)(F)F)s1.
What is the InChIKey of 3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane;ethane;2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is WWSCSWIIFUNJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2.C6H4F3NOS.C2H6/c1-9-5-7-3-4-8(6-9)10(7)2;7-6(8,9)1-5-10-2-4(3-11)12-5;1-2/h7-8H,3-6H2,1-2H3;2-3H,1H2;1-2H3.
What are the key properties of 3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane;ethane;2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carbaldehyde?
3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane;ethane;2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 365.47 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane;ethane;2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 145332387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).