(4R)-1-cyclopropyl-4-[5-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one

C29H28N6O4S — CID 118465690

About (4R)-1-cyclopropyl-4-[5-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one

(4R)-1-cyclopropyl-4-[5-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one (PubChem CID 118465690) has the molecular formula C29H28N6O4S and a molecular weight of 556.65 g/mol. Its IUPAC name is (4R)-1-cyclopropyl-4-[5-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4R)-1-cyclopropyl-4-[5-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
• PubChem CID: 118465690
• Molecular Formula: C29H28N6O4S
• Molecular Weight: 556.65 g/mol
• Exact Mass: 556.19
• IUPAC Name: (4R)-1-cyclopropyl-4-[5-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
• SMILES: Cc1nnc(-c2ccc(Oc3cc(-c4nc([C@@H]5CC(=O)N(C6CC6)C5)no4)ccc3CN3CCCC3=O)cc2)s1
• InChI: InChI=1S/C29H28N6O4S/c1-17-31-32-29(40-17)18-6-10-23(11-7-18)38-24-13-19(4-5-20(24)15-34-12-2-3-25(34)36)28-30-27(33-39-28)21-14-26(37)35(16-21)22-8-9-22/h4-7,10-11,13,21-22H,2-3,8-9,12,14-16H2,1H3/t21-/m1/s1
• InChIKey: PNCCFAZETHMLNP-OAQYLSRUSA-N
• XLogP: 4.96
• TPSA: 114.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4R)-1-cyclopropyl-4-[5-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?

The IUPAC name of (4R)-1-cyclopropyl-4-[5-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one (CID 118465690) is (4R)-1-cyclopropyl-4-[5-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one.

What is the SMILES notation for (4R)-1-cyclopropyl-4-[5-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?

The canonical SMILES for (4R)-1-cyclopropyl-4-[5-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one is Cc1nnc(-c2ccc(Oc3cc(-c4nc([C@@H]5CC(=O)N(C6CC6)C5)no4)ccc3CN3CCCC3=O)cc2)s1.

What is the InChIKey of (4R)-1-cyclopropyl-4-[5-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?

The InChIKey is PNCCFAZETHMLNP-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H28N6O4S/c1-17-31-32-29(40-17)18-6-10-23(11-7-18)38-24-13-19(4-5-20(24)15-34-12-2-3-25(34)36)28-30-27(33-39-28)21-14-26(37)35(16-21)22-8-9-22/h4-7,10-11,13,21-22H,2-3,8-9,12,14-16H2,1H3/t21-/m1/s1.

What are the key properties of (4R)-1-cyclopropyl-4-[5-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?

(4R)-1-cyclopropyl-4-[5-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one has a molecular weight of 556.65 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-cyclopropyl-4-[5-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 118465690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).