3-[5-[5-[2,3-dichloro-4-[[(2S)-1-fluorobutan-2-yl]sulfamoyl]phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid

C26H30Cl2F3N5O5S2 — CID 121313340

IUPAC3-[5-[5-[2,3-dichloro-4-[[(2S)-1-fluorobutan-2-yl]sulfamoyl]phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC[C@@H](CF)NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CN2CCCC(F)(F)C2)c(Cl)c1Cl
InChIInChI=1S/C26H30Cl2F3N5O5S2/c1-4-14(11-29)35-43(39,40)17-7-6-15(19(27)20(17)28)21-16(12-36-9-5-8-26(30,31)13-36)32-23(42-21)22-34-33-18(41-22)10-25(2,3)24(37)38/h6-7,14,35H,4-5,8-13H2,1-3H3,(H,37,38)/t14-/m0/s1
InChIKeyKVTKFPSWHXKVIW-AWEZNQCLSA-N
MW684.59 g/mol
LogP6.08
Rot. Bonds12

About 3-[5-[5-[2,3-dichloro-4-[[(2S)-1-fluorobutan-2-yl]sulfamoyl]phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid

3-[5-[5-[2,3-dichloro-4-[[(2S)-1-fluorobutan-2-yl]sulfamoyl]phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 121313340) has the molecular formula C26H30Cl2F3N5O5S2 and a molecular weight of 684.59 g/mol. Its IUPAC name is 3-[5-[5-[2,3-dichloro-4-[[(2S)-1-fluorobutan-2-yl]sulfamoyl]phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[5-[5-[2,3-dichloro-4-[[(2S)-1-fluorobutan-2-yl]sulfamoyl]phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID121313340
Molecular FormulaC26H30Cl2F3N5O5S2
Molecular Weight684.59 g/mol
Exact Mass683.10
IUPAC Name3-[5-[5-[2,3-dichloro-4-[[(2S)-1-fluorobutan-2-yl]sulfamoyl]phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC[C@@H](CF)NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CN2CCCC(F)(F)C2)c(Cl)c1Cl
InChIInChI=1S/C26H30Cl2F3N5O5S2/c1-4-14(11-29)35-43(39,40)17-7-6-15(19(27)20(17)28)21-16(12-36-9-5-8-26(30,31)13-36)32-23(42-21)22-34-33-18(41-22)10-25(2,3)24(37)38/h6-7,14,35H,4-5,8-13H2,1-3H3,(H,37,38)/t14-/m0/s1
InChIKeyKVTKFPSWHXKVIW-AWEZNQCLSA-N
XLogP6.08
TPSA138.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.59
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[5-[5-[2,3-dichloro-4-[[(2S)-1-fluorobutan-2-yl]sulfamoyl]phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[2,3-dichloro-4-[[(2S)-1-fluorobutan-2-yl]sulfamoyl]phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[5-[5-[2,3-dichloro-4-[[(2S)-1-fluorobutan-2-yl]sulfamoyl]phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (CID 121313340) is 3-[5-[5-[2,3-dichloro-4-[[(2S)-1-fluorobutan-2-yl]sulfamoyl]phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[5-[5-[2,3-dichloro-4-[[(2S)-1-fluorobutan-2-yl]sulfamoyl]phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[5-[5-[2,3-dichloro-4-[[(2S)-1-fluorobutan-2-yl]sulfamoyl]phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is CC[C@@H](CF)NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CN2CCCC(F)(F)C2)c(Cl)c1Cl.
What is the InChIKey of 3-[5-[5-[2,3-dichloro-4-[[(2S)-1-fluorobutan-2-yl]sulfamoyl]phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is KVTKFPSWHXKVIW-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H30Cl2F3N5O5S2/c1-4-14(11-29)35-43(39,40)17-7-6-15(19(27)20(17)28)21-16(12-36-9-5-8-26(30,31)13-36)32-23(42-21)22-34-33-18(41-22)10-25(2,3)24(37)38/h6-7,14,35H,4-5,8-13H2,1-3H3,(H,37,38)/t14-/m0/s1.
What are the key properties of 3-[5-[5-[2,3-dichloro-4-[[(2S)-1-fluorobutan-2-yl]sulfamoyl]phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
3-[5-[5-[2,3-dichloro-4-[[(2S)-1-fluorobutan-2-yl]sulfamoyl]phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 684.59 g/mol, XLogP of 6.08, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[2,3-dichloro-4-[[(2S)-1-fluorobutan-2-yl]sulfamoyl]phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 121313340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).