N-methoxy-N-methyl-2-[4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propylpyrimidin-5-yl]ethanethioamide

C27H29N5O4S — CID 142534038

About N-methoxy-N-methyl-2-[4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propylpyrimidin-5-yl]ethanethioamide

N-methoxy-N-methyl-2-[4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propylpyrimidin-5-yl]ethanethioamide (PubChem CID 142534038) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is N-methoxy-N-methyl-2-[4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propylpyrimidin-5-yl]ethanethioamide.

Molecular Properties

• Compound Name: N-methoxy-N-methyl-2-[4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propylpyrimidin-5-yl]ethanethioamide
• PubChem CID: 142534038
• Molecular Formula: C27H29N5O4S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.19
• IUPAC Name: N-methoxy-N-methyl-2-[4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propylpyrimidin-5-yl]ethanethioamide
• SMILES: CCCc1nc(C)c(CC(=S)N(C)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
• InChI: InChI=1S/C27H29N5O4S/c1-5-8-23-28-17(2)22(15-24(37)31(3)35-4)26(33)32(23)16-18-11-13-19(14-12-18)20-9-6-7-10-21(20)25-29-27(34)36-30-25/h6-7,9-14H,5,8,15-16H2,1-4H3,(H,29,30,34)
• InChIKey: SYABTDRFTQPXQY-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 106.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methoxy-N-methyl-2-[4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propylpyrimidin-5-yl]ethanethioamide?

The IUPAC name of N-methoxy-N-methyl-2-[4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propylpyrimidin-5-yl]ethanethioamide (CID 142534038) is N-methoxy-N-methyl-2-[4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propylpyrimidin-5-yl]ethanethioamide.

What is the SMILES notation for N-methoxy-N-methyl-2-[4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propylpyrimidin-5-yl]ethanethioamide?

The canonical SMILES for N-methoxy-N-methyl-2-[4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propylpyrimidin-5-yl]ethanethioamide is CCCc1nc(C)c(CC(=S)N(C)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.

What is the InChIKey of N-methoxy-N-methyl-2-[4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propylpyrimidin-5-yl]ethanethioamide?

The InChIKey is SYABTDRFTQPXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-5-8-23-28-17(2)22(15-24(37)31(3)35-4)26(33)32(23)16-18-11-13-19(14-12-18)20-9-6-7-10-21(20)25-29-27(34)36-30-25/h6-7,9-14H,5,8,15-16H2,1-4H3,(H,29,30,34).

What are the key properties of N-methoxy-N-methyl-2-[4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propylpyrimidin-5-yl]ethanethioamide?

N-methoxy-N-methyl-2-[4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propylpyrimidin-5-yl]ethanethioamide has a molecular weight of 519.63 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methoxy-N-methyl-2-[4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propylpyrimidin-5-yl]ethanethioamide is sourced from PubChem (CID 142534038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).