2-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl]-1-methoxyguanidine;hydrochloride

C22H26ClF2N5O3S — CID 86639130

About 2-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl]-1-methoxyguanidine;hydrochloride

2-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl]-1-methoxyguanidine;hydrochloride (PubChem CID 86639130) has the molecular formula C22H26ClF2N5O3S and a molecular weight of 514.00 g/mol. Its IUPAC name is 2-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl]-1-methoxyguanidine;hydrochloride.

Molecular Properties

• Compound Name: 2-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl]-1-methoxyguanidine;hydrochloride
• PubChem CID: 86639130
• Molecular Formula: C22H26ClF2N5O3S
• Molecular Weight: 514.00 g/mol
• Exact Mass: 513.14
• IUPAC Name: 2-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl]-1-methoxyguanidine;hydrochloride
• SMILES: CON/C(N)=N/CCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)[C@H](C)OC.Cl
• InChI: InChI=1S/C22H25F2N5O3S.ClH/c1-14(31-2)20(30)29-22(15-7-5-4-6-8-15,11-12-26-21(25)28-32-3)33-19(27-29)17-13-16(23)9-10-18(17)24;/h4-10,13-14H,11-12H2,1-3H3,(H3,25,26,28);1H/t14-,22?;/m0./s1
• InChIKey: WGIYJLZVYMKGID-IDHPKLQESA-N
• XLogP: 3.37
• TPSA: 101.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.00
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl]-1-methoxyguanidine;hydrochloride?

The IUPAC name of 2-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl]-1-methoxyguanidine;hydrochloride (CID 86639130) is 2-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl]-1-methoxyguanidine;hydrochloride.

What is the SMILES notation for 2-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl]-1-methoxyguanidine;hydrochloride?

The canonical SMILES for 2-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl]-1-methoxyguanidine;hydrochloride is CON/C(N)=N/CCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)[C@H](C)OC.Cl.

What is the InChIKey of 2-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl]-1-methoxyguanidine;hydrochloride?

The InChIKey is WGIYJLZVYMKGID-IDHPKLQESA-N. The full InChI is InChI=1S/C22H25F2N5O3S.ClH/c1-14(31-2)20(30)29-22(15-7-5-4-6-8-15,11-12-26-21(25)28-32-3)33-19(27-29)17-13-16(23)9-10-18(17)24;/h4-10,13-14H,11-12H2,1-3H3,(H3,25,26,28);1H/t14-,22?;/m0./s1.

What are the key properties of 2-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl]-1-methoxyguanidine;hydrochloride?

2-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl]-1-methoxyguanidine;hydrochloride has a molecular weight of 514.00 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl]-1-methoxyguanidine;hydrochloride is sourced from PubChem (CID 86639130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).