ethyl 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate

C34H35FN4O5S — CID 175968524

IUPACethyl 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
SMILESCCOC(=O)c1cc2c(nc(CN3CCC(C4O[C@@](C)(c5ccc(C#N)cc5F)Oc5ccccc54)CC3)n2C[C@@H]2CCO2)s1
InChIInChI=1S/C34H35FN4O5S/c1-3-41-33(40)29-17-27-32(45-29)37-30(39(27)19-23-12-15-42-23)20-38-13-10-22(11-14-38)31-24-6-4-5-7-28(24)43-34(2,44-31)25-9-8-21(18-36)16-26(25)35/h4-9,16-17,22-23,31H,3,10-15,19-20H2,1-2H3/t23-,31?,34-/m0/s1
InChIKeyMROIXSOMPQOSSH-BCKRZPPTSA-N
MW630.74 g/mol
LogP6.31
Rot. Bonds8

About ethyl 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate

ethyl 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate (PubChem CID 175968524) has the molecular formula C34H35FN4O5S and a molecular weight of 630.74 g/mol. Its IUPAC name is ethyl 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
PubChem CID175968524
Molecular FormulaC34H35FN4O5S
Molecular Weight630.74 g/mol
Exact Mass630.23
IUPAC Nameethyl 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
SMILESCCOC(=O)c1cc2c(nc(CN3CCC(C4O[C@@](C)(c5ccc(C#N)cc5F)Oc5ccccc54)CC3)n2C[C@@H]2CCO2)s1
InChIInChI=1S/C34H35FN4O5S/c1-3-41-33(40)29-17-27-32(45-29)37-30(39(27)19-23-12-15-42-23)20-38-13-10-22(11-14-38)31-24-6-4-5-7-28(24)43-34(2,44-31)25-9-8-21(18-36)16-26(25)35/h4-9,16-17,22-23,31H,3,10-15,19-20H2,1-2H3/t23-,31?,34-/m0/s1
InChIKeyMROIXSOMPQOSSH-BCKRZPPTSA-N
XLogP6.31
TPSA98.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.74
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[(2S,4S)-2-(4-cyano-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-(1,3-oxazol-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid
CID 175517466
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
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
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
3-fluoro-4-[2-methyl-4-[1-[[4-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile
CID 175721802
2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[(1-cyanocyclopropyl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 175517344
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
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-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-7-ethoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175587805
ethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 162517543
2-[[4-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-(3,7-dimethyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
CID 170133322

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate?
The IUPAC name of ethyl 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate (CID 175968524) is ethyl 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate is CCOC(=O)c1cc2c(nc(CN3CCC(C4O[C@@](C)(c5ccc(C#N)cc5F)Oc5ccccc54)CC3)n2C[C@@H]2CCO2)s1.
What is the InChIKey of ethyl 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate?
The InChIKey is MROIXSOMPQOSSH-BCKRZPPTSA-N. The full InChI is InChI=1S/C34H35FN4O5S/c1-3-41-33(40)29-17-27-32(45-29)37-30(39(27)19-23-12-15-42-23)20-38-13-10-22(11-14-38)31-24-6-4-5-7-28(24)43-34(2,44-31)25-9-8-21(18-36)16-26(25)35/h4-9,16-17,22-23,31H,3,10-15,19-20H2,1-2H3/t23-,31?,34-/m0/s1.
What are the key properties of ethyl 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate?
ethyl 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate has a molecular weight of 630.74 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate is sourced from PubChem (CID 175968524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).