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

C29H30N6O4S — CID 118465680

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

1-methyl-4-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (PubChem CID 118465680) has the molecular formula C29H30N6O4S and a molecular weight of 558.66 g/mol. Its IUPAC name is 1-methyl-4-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-methyl-4-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• PubChem CID: 118465680
• Molecular Formula: C29H30N6O4S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.20
• IUPAC Name: 1-methyl-4-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• SMILES: CC(C)c1nnc(-c2ccc(Oc3cc(-c4noc(C5CC(=O)N(C)C5)n4)ccc3CN3CCCC3=O)cc2)s1
• InChI: InChI=1S/C29H30N6O4S/c1-17(2)28-31-32-29(40-28)18-8-10-22(11-9-18)38-23-13-19(6-7-20(23)16-35-12-4-5-24(35)36)26-30-27(39-33-26)21-14-25(37)34(3)15-21/h6-11,13,17,21H,4-5,12,14-16H2,1-3H3
• InChIKey: CWIFYDUOHXBQGW-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 114.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-methyl-4-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (CID 118465680) is 1-methyl-4-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.

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

The canonical SMILES for 1-methyl-4-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is CC(C)c1nnc(-c2ccc(Oc3cc(-c4noc(C5CC(=O)N(C)C5)n4)ccc3CN3CCCC3=O)cc2)s1.

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

The InChIKey is CWIFYDUOHXBQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4S/c1-17(2)28-31-32-29(40-28)18-8-10-22(11-9-18)38-23-13-19(6-7-20(23)16-35-12-4-5-24(35)36)26-30-27(39-33-26)21-14-25(37)34(3)15-21/h6-11,13,17,21H,4-5,12,14-16H2,1-3H3.

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

1-methyl-4-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one has a molecular weight of 558.66 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 118465680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).