[(1R,3R,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone

C19H20F3N3OS — CID 67286163

IUPAC[(1R,3R,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2[C@@H]3CC[C@@H](C3)[C@@H]2CN)c(-c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C19H20F3N3OS/c1-10-24-16(18(26)25-14-6-5-11(8-14)15(25)9-23)17(27-10)12-3-2-4-13(7-12)19(20,21)22/h2-4,7,11,14-15H,5-6,8-9,23H2,1H3/t11-,14+,15-/m0/s1
InChIKeySXAVASZOZWYNDT-GLQYFDAESA-N
MW395.45 g/mol
LogP4.09
Rot. Bonds3

About [(1R,3R,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone

[(1R,3R,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone (PubChem CID 67286163) has the molecular formula C19H20F3N3OS and a molecular weight of 395.45 g/mol. Its IUPAC name is [(1R,3R,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(1R,3R,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
PubChem CID67286163
Molecular FormulaC19H20F3N3OS
Molecular Weight395.45 g/mol
Exact Mass395.13
IUPAC Name[(1R,3R,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2[C@@H]3CC[C@@H](C3)[C@@H]2CN)c(-c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C19H20F3N3OS/c1-10-24-16(18(26)25-14-6-5-11(8-14)15(25)9-23)17(27-10)12-3-2-4-13(7-12)19(20,21)22/h2-4,7,11,14-15H,5-6,8-9,23H2,1H3/t11-,14+,15-/m0/s1
InChIKeySXAVASZOZWYNDT-GLQYFDAESA-N
XLogP4.09
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,3R,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(1R,3R,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone (CID 67286163) is [(1R,3R,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(1R,3R,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(1R,3R,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2[C@@H]3CC[C@@H](C3)[C@@H]2CN)c(-c2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of [(1R,3R,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone?
The InChIKey is SXAVASZOZWYNDT-GLQYFDAESA-N. The full InChI is InChI=1S/C19H20F3N3OS/c1-10-24-16(18(26)25-14-6-5-11(8-14)15(25)9-23)17(27-10)12-3-2-4-13(7-12)19(20,21)22/h2-4,7,11,14-15H,5-6,8-9,23H2,1H3/t11-,14+,15-/m0/s1.
What are the key properties of [(1R,3R,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone?
[(1R,3R,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 395.45 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 67286163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).