N-(4-formyl-1,3-thiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide

C25H21N5O6S — CID 88592702

About N-(4-formyl-1,3-thiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide

N-(4-formyl-1,3-thiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide (PubChem CID 88592702) has the molecular formula C25H21N5O6S and a molecular weight of 519.54 g/mol. Its IUPAC name is N-(4-formyl-1,3-thiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide.

Molecular Properties

• Compound Name: N-(4-formyl-1,3-thiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide
• PubChem CID: 88592702
• Molecular Formula: C25H21N5O6S
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.12
• IUPAC Name: N-(4-formyl-1,3-thiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide
• SMILES: Cc1nnc(-c2ccc(Oc3cc(OC4CCN(C)C4=O)cc(C(=O)Nc4nc(C=O)cs4)c3)cc2)o1
• InChI: InChI=1S/C25H21N5O6S/c1-14-28-29-23(34-14)15-3-5-18(6-4-15)35-19-9-16(22(32)27-25-26-17(12-31)13-37-25)10-20(11-19)36-21-7-8-30(2)24(21)33/h3-6,9-13,21H,7-8H2,1-2H3,(H,26,27,32)
• InChIKey: FQDDNUHQDVBIDC-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 136.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-formyl-1,3-thiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide?

The IUPAC name of N-(4-formyl-1,3-thiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide (CID 88592702) is N-(4-formyl-1,3-thiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide.

What is the SMILES notation for N-(4-formyl-1,3-thiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide?

The canonical SMILES for N-(4-formyl-1,3-thiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide is Cc1nnc(-c2ccc(Oc3cc(OC4CCN(C)C4=O)cc(C(=O)Nc4nc(C=O)cs4)c3)cc2)o1.

What is the InChIKey of N-(4-formyl-1,3-thiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide?

The InChIKey is FQDDNUHQDVBIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O6S/c1-14-28-29-23(34-14)15-3-5-18(6-4-15)35-19-9-16(22(32)27-25-26-17(12-31)13-37-25)10-20(11-19)36-21-7-8-30(2)24(21)33/h3-6,9-13,21H,7-8H2,1-2H3,(H,26,27,32).

What are the key properties of N-(4-formyl-1,3-thiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide?

N-(4-formyl-1,3-thiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide has a molecular weight of 519.54 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-formyl-1,3-thiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide is sourced from PubChem (CID 88592702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).