3-[5-[5-[2,3-dichloro-4-[methylidene-oxo-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-λ6-sulfanyl]phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid

C27H30Cl2F5N5O4S2 — CID 157260319

About 3-[5-[5-[2,3-dichloro-4-[methylidene-oxo-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-λ6-sulfanyl]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-[methylidene-oxo-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-λ6-sulfanyl]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 157260319) has the molecular formula C27H30Cl2F5N5O4S2 and a molecular weight of 718.60 g/mol. Its IUPAC name is 3-[5-[5-[2,3-dichloro-4-[methylidene-oxo-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-λ6-sulfanyl]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 Name: 3-[5-[5-[2,3-dichloro-4-[methylidene-oxo-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-λ6-sulfanyl]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: 157260319
• Molecular Formula: C27H30Cl2F5N5O4S2
• Molecular Weight: 718.60 g/mol
• Exact Mass: 717.10
• IUPAC Name: 3-[5-[5-[2,3-dichloro-4-[methylidene-oxo-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-λ6-sulfanyl]phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: C=S(=O)(N[C@@H](CC)C(F)(F)F)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CN2CCCC(F)(F)C2)c(Cl)c1Cl
• InChI: InChI=1S/C27H30Cl2F5N5O4S2/c1-5-17(27(32,33)34)38-45(4,42)16-8-7-14(19(28)20(16)29)21-15(12-39-10-6-9-26(30,31)13-39)35-23(44-21)22-37-36-18(43-22)11-25(2,3)24(40)41/h7-8,17H,4-6,9-13H2,1-3H3,(H,38,42)(H,40,41)/t17-,45?/m0/s1
• InChIKey: NWDOPQFWCGMTBF-WTAIVQIISA-N
• XLogP: 6.97
• TPSA: 121.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.60
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[2,3-dichloro-4-[methylidene-oxo-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-λ6-sulfanyl]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-[methylidene-oxo-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-λ6-sulfanyl]phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (CID 157260319) is 3-[5-[5-[2,3-dichloro-4-[methylidene-oxo-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-λ6-sulfanyl]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-[methylidene-oxo-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-λ6-sulfanyl]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-[methylidene-oxo-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-λ6-sulfanyl]phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is C=S(=O)(N[C@@H](CC)C(F)(F)F)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-[methylidene-oxo-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-λ6-sulfanyl]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 NWDOPQFWCGMTBF-WTAIVQIISA-N. The full InChI is InChI=1S/C27H30Cl2F5N5O4S2/c1-5-17(27(32,33)34)38-45(4,42)16-8-7-14(19(28)20(16)29)21-15(12-39-10-6-9-26(30,31)13-39)35-23(44-21)22-37-36-18(43-22)11-25(2,3)24(40)41/h7-8,17H,4-6,9-13H2,1-3H3,(H,38,42)(H,40,41)/t17-,45?/m0/s1.

What are the key properties of 3-[5-[5-[2,3-dichloro-4-[methylidene-oxo-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-λ6-sulfanyl]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-[methylidene-oxo-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-λ6-sulfanyl]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 718.60 g/mol, XLogP of 6.97, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[5-[2,3-dichloro-4-[methylidene-oxo-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-λ6-sulfanyl]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 157260319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).