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

C33H36N6O5S — CID 123947773

IUPAC1-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one
SMILESCOC(C)(C)c1nnc(-c2ccc(Oc3cc(-c4nc(C5CC(=O)N(C6CC6)C5)no4)ccc3CN3CC(C)CC3=O)cc2)s1
InChIInChI=1S/C33H36N6O5S/c1-19-13-27(40)38(16-19)17-22-6-5-21(30-34-29(37-44-30)23-15-28(41)39(18-23)24-9-10-24)14-26(22)43-25-11-7-20(8-12-25)31-35-36-32(45-31)33(2,3)42-4/h5-8,11-12,14,19,23-24H,9-10,13,15-18H2,1-4H3
InChIKeyLPJSYRSGWBJJRA-UHFFFAOYSA-N
MW628.76 g/mol
LogP5.78
Rot. Bonds10

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

1-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one (PubChem CID 123947773) has the molecular formula C33H36N6O5S and a molecular weight of 628.76 g/mol. Its IUPAC name is 1-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one
PubChem CID123947773
Molecular FormulaC33H36N6O5S
Molecular Weight628.76 g/mol
Exact Mass628.25
IUPAC Name1-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one
SMILESCOC(C)(C)c1nnc(-c2ccc(Oc3cc(-c4nc(C5CC(=O)N(C6CC6)C5)no4)ccc3CN3CC(C)CC3=O)cc2)s1
InChIInChI=1S/C33H36N6O5S/c1-19-13-27(40)38(16-19)17-22-6-5-21(30-34-29(37-44-30)23-15-28(41)39(18-23)24-9-10-24)14-26(22)43-25-11-7-20(8-12-25)31-35-36-32(45-31)33(2,3)42-4/h5-8,11-12,14,19,23-24H,9-10,13,15-18H2,1-4H3
InChIKeyLPJSYRSGWBJJRA-UHFFFAOYSA-N
XLogP5.78
TPSA123.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.76
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one?
The IUPAC name of 1-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one (CID 123947773) is 1-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one?
The canonical SMILES for 1-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one is COC(C)(C)c1nnc(-c2ccc(Oc3cc(-c4nc(C5CC(=O)N(C6CC6)C5)no4)ccc3CN3CC(C)CC3=O)cc2)s1.
What is the InChIKey of 1-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one?
The InChIKey is LPJSYRSGWBJJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O5S/c1-19-13-27(40)38(16-19)17-22-6-5-21(30-34-29(37-44-30)23-15-28(41)39(18-23)24-9-10-24)14-26(22)43-25-11-7-20(8-12-25)31-35-36-32(45-31)33(2,3)42-4/h5-8,11-12,14,19,23-24H,9-10,13,15-18H2,1-4H3.
What are the key properties of 1-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one?
1-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one has a molecular weight of 628.76 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 123947773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).