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

C32H28FN5O5S — CID 175517466

IUPAC2-[[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
SMILESC[C@@]1(c2ccc(C#N)cc2F)Oc2ccccc2[C@H](C2CCN(Cc3nc4sc(C(=O)O)cc4n3Cc3ncco3)CC2)O1
InChIInChI=1S/C32H28FN5O5S/c1-32(22-7-6-19(16-34)14-23(22)33)42-25-5-3-2-4-21(25)29(43-32)20-8-11-37(12-9-20)17-27-36-30-24(15-26(44-30)31(39)40)38(27)18-28-35-10-13-41-28/h2-7,10,13-15,20,29H,8-9,11-12,17-18H2,1H3,(H,39,40)/t29-,32+/m0/s1
InChIKeyMZTUFIPSKCQEHZ-BHDXBOSCSA-N
MW613.67 g/mol
LogP6.08
Rot. Bonds7

About 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

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 (PubChem CID 175517466) has the molecular formula C32H28FN5O5S and a molecular weight of 613.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID175517466
Molecular FormulaC32H28FN5O5S
Molecular Weight613.67 g/mol
Exact Mass613.18
IUPAC Name2-[[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
SMILESC[C@@]1(c2ccc(C#N)cc2F)Oc2ccccc2[C@H](C2CCN(Cc3nc4sc(C(=O)O)cc4n3Cc3ncco3)CC2)O1
InChIInChI=1S/C32H28FN5O5S/c1-32(22-7-6-19(16-34)14-23(22)33)42-25-5-3-2-4-21(25)29(43-32)20-8-11-37(12-9-20)17-27-36-30-24(15-26(44-30)31(39)40)38(27)18-28-35-10-13-41-28/h2-7,10,13-15,20,29H,8-9,11-12,17-18H2,1H3,(H,39,40)/t29-,32+/m0/s1
InChIKeyMZTUFIPSKCQEHZ-BHDXBOSCSA-N
XLogP6.08
TPSA126.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.67
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 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

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
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-[(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-(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-(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
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
3-fluoro-4-[4-[1-[[3-(2-methoxypropyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile
CID 167011363
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-[[(1S,5R,6S)-5-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-azabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid
CID 169290648
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
5-[[4-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]thiazole-2-carboxylic acid
CID 168854841

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@]1(c2ccc(C#N)cc2F)Oc2ccccc2[C@H](C2CCN(Cc3nc4sc(C(=O)O)cc4n3Cc3ncco3)CC2)O1.
What is the InChIKey of 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?
The InChIKey is MZTUFIPSKCQEHZ-BHDXBOSCSA-N. The full InChI is InChI=1S/C32H28FN5O5S/c1-32(22-7-6-19(16-34)14-23(22)33)42-25-5-3-2-4-21(25)29(43-32)20-8-11-37(12-9-20)17-27-36-30-24(15-26(44-30)31(39)40)38(27)18-28-35-10-13-41-28/h2-7,10,13-15,20,29H,8-9,11-12,17-18H2,1H3,(H,39,40)/t29-,32+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 613.67 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175517466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).