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

C30H32N6O3S — CID 118454295

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

1-[[4-[3-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]-2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one (PubChem CID 118454295) has the molecular formula C30H32N6O3S and a molecular weight of 556.69 g/mol. Its IUPAC name is 1-[[4-[3-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]-2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[[4-[3-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]-2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one
• PubChem CID: 118454295
• Molecular Formula: C30H32N6O3S
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.23
• IUPAC Name: 1-[[4-[3-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]-2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one
• SMILES: Cc1nnc(-c2ccc(Oc3cc(-c4nc(C5CCN(C6CC6)CC5)no4)ccc3CN3CCCC3=O)cc2)s1
• InChI: InChI=1S/C30H32N6O3S/c1-19-32-33-30(40-19)21-6-10-25(11-7-21)38-26-17-22(4-5-23(26)18-36-14-2-3-27(36)37)29-31-28(34-39-29)20-12-15-35(16-13-20)24-8-9-24/h4-7,10-11,17,20,24H,2-3,8-9,12-16,18H2,1H3
• InChIKey: ZCMLRAMQANGDFI-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 97.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[[4-[3-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]-2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one (CID 118454295) is 1-[[4-[3-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]-2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one.

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

The canonical SMILES for 1-[[4-[3-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]-2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one is Cc1nnc(-c2ccc(Oc3cc(-c4nc(C5CCN(C6CC6)CC5)no4)ccc3CN3CCCC3=O)cc2)s1.

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

The InChIKey is ZCMLRAMQANGDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3S/c1-19-32-33-30(40-19)21-6-10-25(11-7-21)38-26-17-22(4-5-23(26)18-36-14-2-3-27(36)37)29-31-28(34-39-29)20-12-15-35(16-13-20)24-8-9-24/h4-7,10-11,17,20,24H,2-3,8-9,12-16,18H2,1H3.

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

1-[[4-[3-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]-2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 556.69 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[3-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]-2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 118454295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).