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

C25H29N3O5S — CID 174263742

IUPAC2-[[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
SMILESCC1(C)Oc2cccc(C3CCN(Cc4nc5sc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)c2O1
InChIInChI=1S/C25H29N3O5S/c1-25(2)32-19-5-3-4-17(22(19)33-25)15-6-9-27(10-7-15)14-21-26-23-18(12-20(34-23)24(29)30)28(21)13-16-8-11-31-16/h3-5,12,15-16H,6-11,13-14H2,1-2H3,(H,29,30)/t16-/m0/s1
InChIKeyQWXLZPYPIMGLRI-INIZCTEOSA-N
MW483.59 g/mol
LogP4.47
Rot. Bonds6

About 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

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 (PubChem CID 174263742) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID174263742
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name2-[[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
SMILESCC1(C)Oc2cccc(C3CCN(Cc4nc5sc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)c2O1
InChIInChI=1S/C25H29N3O5S/c1-25(2)32-19-5-3-4-17(22(19)33-25)15-6-9-27(10-7-15)14-21-26-23-18(12-20(34-23)24(29)30)28(21)13-16-8-11-31-16/h3-5,12,15-16H,6-11,13-14H2,1-2H3,(H,29,30)/t16-/m0/s1
InChIKeyQWXLZPYPIMGLRI-INIZCTEOSA-N
XLogP4.47
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 167137967
2-[[4-[2-(3,5-dichloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 174266514
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-[(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-[[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
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-(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-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;cyclobutane;methanol
CID 165091983
7-methoxy-2-[[4-[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175587857
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)Oc2cccc(C3CCN(Cc4nc5sc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)c2O1.
What is the InChIKey of 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?
The InChIKey is QWXLZPYPIMGLRI-INIZCTEOSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-25(2)32-19-5-3-4-17(22(19)33-25)15-6-9-27(10-7-15)14-21-26-23-18(12-20(34-23)24(29)30)28(21)13-16-8-11-31-16/h3-5,12,15-16H,6-11,13-14H2,1-2H3,(H,29,30)/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 483.59 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174263742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).