2-[[3-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid

C32H33FN4O5S — CID 170095060

IUPAC2-[[3-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid
SMILESCc1ccc(C2(C)Oc3cccc(N4CC5CCC(C4)N5Cc4nc5sc(C(=O)O)cc5n4CC4CCO4)c3O2)c(F)c1
InChIInChI=1S/C32H33FN4O5S/c1-18-6-9-22(23(33)12-18)32(2)41-26-5-3-4-24(29(26)42-32)35-14-19-7-8-20(15-35)36(19)17-28-34-30-25(13-27(43-30)31(38)39)37(28)16-21-10-11-40-21/h3-6,9,12-13,19-21H,7-8,10-11,14-17H2,1-2H3,(H,38,39)
InChIKeyWMQDYVOGDNCJPQ-UHFFFAOYSA-N
MW604.70 g/mol
LogP5.53
Rot. Bonds7

About 2-[[3-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid

2-[[3-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid (PubChem CID 170095060) has the molecular formula C32H33FN4O5S and a molecular weight of 604.70 g/mol. Its IUPAC name is 2-[[3-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid
PubChem CID170095060
Molecular FormulaC32H33FN4O5S
Molecular Weight604.70 g/mol
Exact Mass604.22
IUPAC Name2-[[3-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid
SMILESCc1ccc(C2(C)Oc3cccc(N4CC5CCC(C4)N5Cc4nc5sc(C(=O)O)cc5n4CC4CCO4)c3O2)c(F)c1
InChIInChI=1S/C32H33FN4O5S/c1-18-6-9-22(23(33)12-18)32(2)41-26-5-3-4-24(29(26)42-32)35-14-19-7-8-20(15-35)36(19)17-28-34-30-25(13-27(43-30)31(38)39)37(28)16-21-10-11-40-21/h3-6,9,12-13,19-21H,7-8,10-11,14-17H2,1-2H3,(H,38,39)
InChIKeyWMQDYVOGDNCJPQ-UHFFFAOYSA-N
XLogP5.53
TPSA89.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[3-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid with MolForge

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Related Compounds

2-[[4-[(2S)-2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 170095225
6-fluoro-2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid
CID 170095206
2-[[4-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 167137630
ethyl 2-[[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
CID 168854851
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]phenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 164544888
6-fluoro-2-[[4-[(2R)-2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 170095226
2-[[4-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid
CID 168854883
2-[[4-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 168854878
2-[[4-(2,2-dimethyl-1,3-benzodioxol-4-yl)piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 174263742
methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 167137503
2-[[4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 167137893
methyl 2-[[(1R,6S)-5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175872296

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid?
The IUPAC name of 2-[[3-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid (CID 170095060) is 2-[[3-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[3-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid?
The canonical SMILES for 2-[[3-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid is Cc1ccc(C2(C)Oc3cccc(N4CC5CCC(C4)N5Cc4nc5sc(C(=O)O)cc5n4CC4CCO4)c3O2)c(F)c1.
What is the InChIKey of 2-[[3-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid?
The InChIKey is WMQDYVOGDNCJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O5S/c1-18-6-9-22(23(33)12-18)32(2)41-26-5-3-4-24(29(26)42-32)35-14-19-7-8-20(15-35)36(19)17-28-34-30-25(13-27(43-30)31(38)39)37(28)16-21-10-11-40-21/h3-6,9,12-13,19-21H,7-8,10-11,14-17H2,1-2H3,(H,38,39).
What are the key properties of 2-[[3-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid?
2-[[3-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid has a molecular weight of 604.70 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid is sourced from PubChem (CID 170095060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).