N-methyl-N-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-amine

C13H18F3N3S — CID 120836461

IUPACN-methyl-N-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN(Cc1ncc(C(F)(F)F)s1)C1CC2CCC(C1)N2
InChIInChI=1S/C13H18F3N3S/c1-19(10-4-8-2-3-9(5-10)18-8)7-12-17-6-11(20-12)13(14,15)16/h6,8-10,18H,2-5,7H2,1H3
InChIKeyXMTSOYMTFLLDNL-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.88
Rot. Bonds3

About N-methyl-N-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-amine

N-methyl-N-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 120836461) has the molecular formula C13H18F3N3S and a molecular weight of 305.37 g/mol. Its IUPAC name is N-methyl-N-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound NameN-methyl-N-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID120836461
Molecular FormulaC13H18F3N3S
Molecular Weight305.37 g/mol
Exact Mass305.12
IUPAC NameN-methyl-N-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN(Cc1ncc(C(F)(F)F)s1)C1CC2CCC(C1)N2
InChIInChI=1S/C13H18F3N3S/c1-19(10-4-8-2-3-9(5-10)18-8)7-12-17-6-11(20-12)13(14,15)16/h6,8-10,18H,2-5,7H2,1H3
InChIKeyXMTSOYMTFLLDNL-UHFFFAOYSA-N
XLogP2.88
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of N-methyl-N-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-amine (CID 120836461) is N-methyl-N-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for N-methyl-N-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for N-methyl-N-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-amine is CN(Cc1ncc(C(F)(F)F)s1)C1CC2CCC(C1)N2.
What is the InChIKey of N-methyl-N-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is XMTSOYMTFLLDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3S/c1-19(10-4-8-2-3-9(5-10)18-8)7-12-17-6-11(20-12)13(14,15)16/h6,8-10,18H,2-5,7H2,1H3.
What are the key properties of N-methyl-N-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-amine?
N-methyl-N-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 305.37 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 120836461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).