[(2S,3aS,6aS)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methylazanide;6-methylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid

C29H29F3N5O3S2- — CID 158552114

IUPAC[(2S,3aS,6aS)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methylazanide;6-methylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid
SMILESCc1nc2sccn2c1C(=O)O.[NH-]C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)c1nc(C2CC2)sc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N3OS.C7H6N2O2S/c23-22(24,25)15-5-1-4-14(9-15)19-18(27-20(30-19)12-7-8-12)21(29)28-16(11-26)10-13-3-2-6-17(13)28;1-4-5(6(10)11)9-2-3-12-7(9)8-4/h1,4-5,9,12-13,16-17,26H,2-3,6-8,10-11H2;2-3H,1H3,(H,10,11)/q-1;/t13-,16-,17-;/m0./s1
InChIKeyHPVSAZBCKQVXMH-MGMDSTOOSA-N
MW616.71 g/mol
LogP7.54
Rot. Bonds5

About [(2S,3aS,6aS)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methylazanide;6-methylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid

[(2S,3aS,6aS)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methylazanide;6-methylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid (PubChem CID 158552114) has the molecular formula C29H29F3N5O3S2- and a molecular weight of 616.71 g/mol. Its IUPAC name is [(2S,3aS,6aS)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methylazanide;6-methylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid.

Molecular Properties

Compound Name[(2S,3aS,6aS)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methylazanide;6-methylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid
PubChem CID158552114
Molecular FormulaC29H29F3N5O3S2-
Molecular Weight616.71 g/mol
Exact Mass616.17
IUPAC Name[(2S,3aS,6aS)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methylazanide;6-methylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid
SMILESCc1nc2sccn2c1C(=O)O.[NH-]C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)c1nc(C2CC2)sc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N3OS.C7H6N2O2S/c23-22(24,25)15-5-1-4-14(9-15)19-18(27-20(30-19)12-7-8-12)21(29)28-16(11-26)10-13-3-2-6-17(13)28;1-4-5(6(10)11)9-2-3-12-7(9)8-4/h1,4-5,9,12-13,16-17,26H,2-3,6-8,10-11H2;2-3H,1H3,(H,10,11)/q-1;/t13-,16-,17-;/m0./s1
InChIKeyHPVSAZBCKQVXMH-MGMDSTOOSA-N
XLogP7.54
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.71
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S,3aS,6aS)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methylazanide;6-methylimidazo[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-[[(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-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
N-[[1-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]azetidin-2-yl]methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 24992167
6-methyl-N-[[1-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]azetidin-2-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 24995966
N-[[(2S)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25024542
6-methyl-N-[[(2S)-1-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25024546
6-methyl-N-[[(4R)-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25071854
N-[[(4R)-3-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25071855
N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25073410

Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,6aS)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methylazanide;6-methylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid?
The IUPAC name of [(2S,3aS,6aS)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methylazanide;6-methylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid (CID 158552114) is [(2S,3aS,6aS)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methylazanide;6-methylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid.
What is the SMILES notation for [(2S,3aS,6aS)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methylazanide;6-methylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid?
The canonical SMILES for [(2S,3aS,6aS)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methylazanide;6-methylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid is Cc1nc2sccn2c1C(=O)O.[NH-]C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)c1nc(C2CC2)sc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of [(2S,3aS,6aS)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methylazanide;6-methylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid?
The InChIKey is HPVSAZBCKQVXMH-MGMDSTOOSA-N. The full InChI is InChI=1S/C22H23F3N3OS.C7H6N2O2S/c23-22(24,25)15-5-1-4-14(9-15)19-18(27-20(30-19)12-7-8-12)21(29)28-16(11-26)10-13-3-2-6-17(13)28;1-4-5(6(10)11)9-2-3-12-7(9)8-4/h1,4-5,9,12-13,16-17,26H,2-3,6-8,10-11H2;2-3H,1H3,(H,10,11)/q-1;/t13-,16-,17-;/m0./s1.
What are the key properties of [(2S,3aS,6aS)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methylazanide;6-methylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid?
[(2S,3aS,6aS)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methylazanide;6-methylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid has a molecular weight of 616.71 g/mol, XLogP of 7.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,6aS)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methylazanide;6-methylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid is sourced from PubChem (CID 158552114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).