N-[[2-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide

C21H22F4N4O2S — CID 91377348

IUPACN-[[2-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCN(C)c1nc(C(=O)N2C3CCC(C3)C2CNC(=O)C(F)(F)F)c(-c2cccc(F)c2)s1
InChIInChI=1S/C21H22F4N4O2S/c1-28(2)20-27-16(17(32-20)12-4-3-5-13(22)8-12)18(30)29-14-7-6-11(9-14)15(29)10-26-19(31)21(23,24)25/h3-5,8,11,14-15H,6-7,9-10H2,1-2H3,(H,26,31)
InChIKeyNYKWIUVVTFCFCL-UHFFFAOYSA-N
MW470.49 g/mol
LogP3.69
Rot. Bonds5

About N-[[2-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide

N-[[2-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 91377348) has the molecular formula C21H22F4N4O2S and a molecular weight of 470.49 g/mol. Its IUPAC name is N-[[2-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[2-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID91377348
Molecular FormulaC21H22F4N4O2S
Molecular Weight470.49 g/mol
Exact Mass470.14
IUPAC NameN-[[2-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCN(C)c1nc(C(=O)N2C3CCC(C3)C2CNC(=O)C(F)(F)F)c(-c2cccc(F)c2)s1
InChIInChI=1S/C21H22F4N4O2S/c1-28(2)20-27-16(17(32-20)12-4-3-5-13(22)8-12)18(30)29-14-7-6-11(9-14)15(29)10-26-19(31)21(23,24)25/h3-5,8,11,14-15H,6-7,9-10H2,1-2H3,(H,26,31)
InChIKeyNYKWIUVVTFCFCL-UHFFFAOYSA-N
XLogP3.69
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[2-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(3S,4S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 87183994
[(1R,3S,4S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 67286327
[(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 67286400
[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 68634700
1,3-benzothiazol-7-yl N-[[(1R,3S,4S)-2-[2-(dimethylamino)-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate
CID 67286210
1,3-benzothiazol-7-yl N-[[(1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]carbamate
CID 67286434
N-[[(1R,3R,4S)-2-[5-(3-chlorophenyl)-2-[ethyl(methyl)amino]-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-benzothiazole-7-carboxamide
CID 66865648
3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-2-carboxamide
CID 67479307
2-bromo-N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1,3-thiazole-4-carboxamide
CID 67285661
N-[[(1R,3S,4S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxamide
CID 67286656
(1S,3R,4R)-2-[2-[ethyl(methyl)amino]-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 67285852
[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67081101

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[2-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide (CID 91377348) is N-[[2-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[2-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[2-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide is CN(C)c1nc(C(=O)N2C3CCC(C3)C2CNC(=O)C(F)(F)F)c(-c2cccc(F)c2)s1.
What is the InChIKey of N-[[2-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is NYKWIUVVTFCFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N4O2S/c1-28(2)20-27-16(17(32-20)12-4-3-5-13(22)8-12)18(30)29-14-7-6-11(9-14)15(29)10-26-19(31)21(23,24)25/h3-5,8,11,14-15H,6-7,9-10H2,1-2H3,(H,26,31).
What are the key properties of N-[[2-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[2-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 470.49 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 91377348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).