N-(3-fluorophenyl)-5-[(2R)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

C23H23FN4O5S — CID 95070113

About N-(3-fluorophenyl)-5-[(2R)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

N-(3-fluorophenyl)-5-[(2R)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95070113) has the molecular formula C23H23FN4O5S and a molecular weight of 486.53 g/mol. Its IUPAC name is N-(3-fluorophenyl)-5-[(2R)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-5-[(2R)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 95070113
• Molecular Formula: C23H23FN4O5S
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.14
• IUPAC Name: N-(3-fluorophenyl)-5-[(2R)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: COc1cc(C(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3cccc(F)c3)s2)cc(OC)c1OC
• InChI: InChI=1S/C23H23FN4O5S/c1-31-17-10-13(11-18(32-2)19(17)33-3)23(30)28-9-5-8-16(28)21-26-27-22(34-21)20(29)25-15-7-4-6-14(24)12-15/h4,6-7,10-12,16H,5,8-9H2,1-3H3,(H,25,29)/t16-/m1/s1
• InChIKey: AJNLAFSJHHJVGH-MRXNPFEDSA-N
• XLogP: 3.93
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(3-fluorophenyl)-5-[(2R)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 95070113) is N-(3-fluorophenyl)-5-[(2R)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for N-(3-fluorophenyl)-5-[(2R)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is COc1cc(C(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3cccc(F)c3)s2)cc(OC)c1OC.

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

The InChIKey is AJNLAFSJHHJVGH-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H23FN4O5S/c1-31-17-10-13(11-18(32-2)19(17)33-3)23(30)28-9-5-8-16(28)21-26-27-22(34-21)20(29)25-15-7-4-6-14(24)12-15/h4,6-7,10-12,16H,5,8-9H2,1-3H3,(H,25,29)/t16-/m1/s1.

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

N-(3-fluorophenyl)-5-[(2R)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 486.53 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-5-[(2R)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95070113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).