2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole

C13H18F3N3S — CID 134507404

IUPAC2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCC(C)N1CC2CC(C1)N2Cc1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H18F3N3S/c1-8(2)18-4-9-3-10(5-18)19(9)6-12-17-11(7-20-12)13(14,15)16/h7-10H,3-6H2,1-2H3
InChIKeyXTBMYYMOUYVMOZ-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.83
Rot. Bonds3

About 2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole

2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 134507404) has the molecular formula C13H18F3N3S and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole
PubChem CID134507404
Molecular FormulaC13H18F3N3S
Molecular Weight305.37 g/mol
Exact Mass305.12
IUPAC Name2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCC(C)N1CC2CC(C1)N2Cc1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H18F3N3S/c1-8(2)18-4-9-3-10(5-18)19(9)6-12-17-11(7-20-12)13(14,15)16/h7-10H,3-6H2,1-2H3
InChIKeyXTBMYYMOUYVMOZ-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole (CID 134507404) is 2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole is CC(C)N1CC2CC(C1)N2Cc1nc(C(F)(F)F)cs1.
What is the InChIKey of 2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is XTBMYYMOUYVMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3S/c1-8(2)18-4-9-3-10(5-18)19(9)6-12-17-11(7-20-12)13(14,15)16/h7-10H,3-6H2,1-2H3.
What are the key properties of 2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole?
2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 305.37 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 134507404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).