5-[(2S)-1-[3-(dimethylamino)benzoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C22H22FN5O2S — CID 95070170

About 5-[(2S)-1-[3-(dimethylamino)benzoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[(2S)-1-[3-(dimethylamino)benzoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95070170) has the molecular formula C22H22FN5O2S and a molecular weight of 439.52 g/mol. Its IUPAC name is 5-[(2S)-1-[3-(dimethylamino)benzoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2S)-1-[3-(dimethylamino)benzoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 95070170
• Molecular Formula: C22H22FN5O2S
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.15
• IUPAC Name: 5-[(2S)-1-[3-(dimethylamino)benzoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: CN(C)c1cccc(C(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3ccc(F)cc3)s2)c1
• InChI: InChI=1S/C22H22FN5O2S/c1-27(2)17-6-3-5-14(13-17)22(30)28-12-4-7-18(28)20-25-26-21(31-20)19(29)24-16-10-8-15(23)9-11-16/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3,(H,24,29)/t18-/m0/s1
• InChIKey: FCTVBOVAGFWLCL-SFHVURJKSA-N
• XLogP: 3.97
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-[3-(dimethylamino)benzoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[(2S)-1-[3-(dimethylamino)benzoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 95070170) is 5-[(2S)-1-[3-(dimethylamino)benzoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[(2S)-1-[3-(dimethylamino)benzoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[(2S)-1-[3-(dimethylamino)benzoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is CN(C)c1cccc(C(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3ccc(F)cc3)s2)c1.

What is the InChIKey of 5-[(2S)-1-[3-(dimethylamino)benzoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is FCTVBOVAGFWLCL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22FN5O2S/c1-27(2)17-6-3-5-14(13-17)22(30)28-12-4-7-18(28)20-25-26-21(31-20)19(29)24-16-10-8-15(23)9-11-16/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3,(H,24,29)/t18-/m0/s1.

What are the key properties of 5-[(2S)-1-[3-(dimethylamino)benzoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?

5-[(2S)-1-[3-(dimethylamino)benzoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S)-1-[3-(dimethylamino)benzoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95070170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).