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

C30H31FN4O5S — CID 170095225

IUPAC2-[[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
SMILESCc1ccc([C@@]2(C)Oc3cccc(N4CCN(Cc5nc6sc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)c3O2)c(F)c1
InChIInChI=1S/C30H31FN4O5S/c1-18-6-7-20(21(31)14-18)30(2)39-24-5-3-4-22(27(24)40-30)34-11-9-33(10-12-34)17-26-32-28-23(15-25(41-28)29(36)37)35(26)16-19-8-13-38-19/h3-7,14-15,19H,8-13,16-17H2,1-2H3,(H,36,37)/t19-,30-/m0/s1
InChIKeyBQJYZDVMDKSQCT-ADSBAMQRSA-N
MW578.67 g/mol
LogP5.00
Rot. Bonds7

About 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

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 (PubChem CID 170095225) has the molecular formula C30H31FN4O5S and a molecular weight of 578.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID170095225
Molecular FormulaC30H31FN4O5S
Molecular Weight578.67 g/mol
Exact Mass578.20
IUPAC Name2-[[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
SMILESCc1ccc([C@@]2(C)Oc3cccc(N4CCN(Cc5nc6sc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)c3O2)c(F)c1
InChIInChI=1S/C30H31FN4O5S/c1-18-6-7-20(21(31)14-18)30(2)39-24-5-3-4-22(27(24)40-30)34-11-9-33(10-12-34)17-26-32-28-23(15-25(41-28)29(36)37)35(26)16-19-8-13-38-19/h3-7,14-15,19H,8-13,16-17H2,1-2H3,(H,36,37)/t19-,30-/m0/s1
InChIKeyBQJYZDVMDKSQCT-ADSBAMQRSA-N
XLogP5.00
TPSA89.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.67
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
ethane;2-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]-1,3-oxazole-5-carboxylic acid
CID 166074633
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc([C@@]2(C)Oc3cccc(N4CCN(Cc5nc6sc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)c3O2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is BQJYZDVMDKSQCT-ADSBAMQRSA-N. The full InChI is InChI=1S/C30H31FN4O5S/c1-18-6-7-20(21(31)14-18)30(2)39-24-5-3-4-22(27(24)40-30)34-11-9-33(10-12-34)17-26-32-28-23(15-25(41-28)29(36)37)35(26)16-19-8-13-38-19/h3-7,14-15,19H,8-13,16-17H2,1-2H3,(H,36,37)/t19-,30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 578.67 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170095225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).