[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone;6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid

C25H24F3N5O3S2 — CID 171930914

IUPAC[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone;6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2[C@H](CN)C[C@@H]3C[C@@H]32)c1.O=C(O)c1c(C(F)(F)F)nc2sccn12
InChIInChI=1S/C18H21N3OS.C7H3F3N2O2S/c1-10-4-3-5-12(6-10)17-16(20-11(2)23-17)18(22)21-14(9-19)7-13-8-15(13)21;8-7(9,10)4-3(5(13)14)12-1-2-15-6(12)11-4/h3-6,13-15H,7-9,19H2,1-2H3;1-2H,(H,13,14)/t13-,14+,15+;/m1./s1
InChIKeyQGARLNZDALEIRY-DSMRVHDJSA-N
MW563.63 g/mol
LogP5.10
Rot. Bonds4

About [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone;6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid

[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone;6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid (PubChem CID 171930914) has the molecular formula C25H24F3N5O3S2 and a molecular weight of 563.63 g/mol. Its IUPAC name is [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone;6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid.

Molecular Properties

Compound Name[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone;6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
PubChem CID171930914
Molecular FormulaC25H24F3N5O3S2
Molecular Weight563.63 g/mol
Exact Mass563.13
IUPAC Name[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone;6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2[C@H](CN)C[C@@H]3C[C@@H]32)c1.O=C(O)c1c(C(F)(F)F)nc2sccn12
InChIInChI=1S/C18H21N3OS.C7H3F3N2O2S/c1-10-4-3-5-12(6-10)17-16(20-11(2)23-17)18(22)21-14(9-19)7-13-8-15(13)21;8-7(9,10)4-3(5(13)14)12-1-2-15-6(12)11-4/h3-6,13-15H,7-9,19H2,1-2H3;1-2H,(H,13,14)/t13-,14+,15+;/m1./s1
InChIKeyQGARLNZDALEIRY-DSMRVHDJSA-N
XLogP5.10
TPSA113.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.63
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone;6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid with MolForge

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Related Compounds

Imidazo[2,1-b]thiazole-5-carboxamide,6-methyl-N-[(3R)-1-[[2-methyl-5-(3-methylphenyl)-4-thiazolyl]carbonyl]-3-piperidinyl]-
CID 24808511
Imidazo[2,1-b]thiazole-5-carboxamide,6-methyl-N-[[(1S,3S,5S)-2-[[2-methyl-5-(3-methylphenyl)-4-thiazolyl]carbonyl]-2-azabicyclo[3.1.0]hex-3-yl]Methyl]-
CID 24853522
Imidazo[2,1-b]thiazole-5-carboxamide,N-[[(1R,2S,5S)-3-[[2-(3-hydroxypropyl)-5-(3-methylphenyl)-4-thiazolyl]carbonyl]-3-azabicyclo[3.1.0]hex-2-yl]Methyl]-6-Methyl-
CID 44563904
6-amino-N-[[1-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]azetidin-2-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 73347581
5-(4-Imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
CID 23628021
6-methyl-imidazo[2,1-b]thiazole-5-carboxylic acid {(1R*,2S*,5S*)-3-[5-(3-fluoro-phenyl)-2-methyl-thiazole-4-carbonyl]-3-aza-bicyclo[3.1.0]hex-2-ylmethyl}-amide
CID 24815500
6-methyl-imidazo[2,1-b]thiazole-5-carboxylic acid {(1R*,2S*,5S*)-3-[5-(4-fluoro-phenyl)-2-methyl-thiazole-4-carbonyl]-3-aza-bicyclo[3.1.0]hex-2-ylmethyl}-amide
CID 24815579
N-[[(2S)-1-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 24860561
(r)-6-Methyl-imidazo[2,1-b]thiazole-5-carboxylic acid{1-[5-(4-fluoro-phenyl)-2-methyl-thiazole-4-carbonyl]-piperidin-3-yl}-amide
CID 24963404
(r)-6-Methyl-imidazo[2,1-b]thiazole-5-carboxylic acid{1-[5-(3-fluoro-phenyl)-2-methyl-thiazole-4-carbonyl]-piperidin-3-yl}-amide
CID 24963752
(r)-6-Methyl-imidazo[2,1-b]thiazole-5-carboxylic acid{1-[5-(2-fluoro-phenyl)-2-methyl-thiazole-4-carbonyl]-piperidin-3-yl}-amide
CID 24963755
(r)-6-Methyl-imidazo[2,1-b]thiazole-5-carboxylic acid{1-[5-(3,4-difluoro-phenyl)-2-methyl-thiazole-4-carbonyl]-piperidin-3-yl}-amide
CID 24964110

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone;6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid?
The IUPAC name of [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone;6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid (CID 171930914) is [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone;6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid.
What is the SMILES notation for [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone;6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid?
The canonical SMILES for [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone;6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid is Cc1cccc(-c2sc(C)nc2C(=O)N2[C@H](CN)C[C@@H]3C[C@@H]32)c1.O=C(O)c1c(C(F)(F)F)nc2sccn12.
What is the InChIKey of [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone;6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid?
The InChIKey is QGARLNZDALEIRY-DSMRVHDJSA-N. The full InChI is InChI=1S/C18H21N3OS.C7H3F3N2O2S/c1-10-4-3-5-12(6-10)17-16(20-11(2)23-17)18(22)21-14(9-19)7-13-8-15(13)21;8-7(9,10)4-3(5(13)14)12-1-2-15-6(12)11-4/h3-6,13-15H,7-9,19H2,1-2H3;1-2H,(H,13,14)/t13-,14+,15+;/m1./s1.
What are the key properties of [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone;6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid?
[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone;6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid has a molecular weight of 563.63 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone;6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid is sourced from PubChem (CID 171930914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).