3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N-methyl-N-propan-2-ylpropanethioamide

C31H37N5O3S — CID 142534151

About 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N-methyl-N-propan-2-ylpropanethioamide

3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N-methyl-N-propan-2-ylpropanethioamide (PubChem CID 142534151) has the molecular formula C31H37N5O3S and a molecular weight of 559.74 g/mol. Its IUPAC name is 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N-methyl-N-propan-2-ylpropanethioamide.

Molecular Properties

• Compound Name: 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N-methyl-N-propan-2-ylpropanethioamide
• PubChem CID: 142534151
• Molecular Formula: C31H37N5O3S
• Molecular Weight: 559.74 g/mol
• Exact Mass: 559.26
• IUPAC Name: 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N-methyl-N-propan-2-ylpropanethioamide
• SMILES: CCCCc1nc(C)c(CCC(=S)N(C)C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
• InChI: InChI=1S/C31H37N5O3S/c1-6-7-12-27-32-21(4)24(17-18-28(40)35(5)20(2)3)30(37)36(27)19-22-13-15-23(16-14-22)25-10-8-9-11-26(25)29-33-31(38)39-34-29/h8-11,13-16,20H,6-7,12,17-19H2,1-5H3,(H,33,34,38)
• InChIKey: YTXMTHZXTBISRQ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 97.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.74
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N-methyl-N-propan-2-ylpropanethioamide?

The IUPAC name of 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N-methyl-N-propan-2-ylpropanethioamide (CID 142534151) is 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N-methyl-N-propan-2-ylpropanethioamide.

What is the SMILES notation for 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N-methyl-N-propan-2-ylpropanethioamide?

The canonical SMILES for 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N-methyl-N-propan-2-ylpropanethioamide is CCCCc1nc(C)c(CCC(=S)N(C)C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.

What is the InChIKey of 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N-methyl-N-propan-2-ylpropanethioamide?

The InChIKey is YTXMTHZXTBISRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3S/c1-6-7-12-27-32-21(4)24(17-18-28(40)35(5)20(2)3)30(37)36(27)19-22-13-15-23(16-14-22)25-10-8-9-11-26(25)29-33-31(38)39-34-29/h8-11,13-16,20H,6-7,12,17-19H2,1-5H3,(H,33,34,38).

What are the key properties of 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N-methyl-N-propan-2-ylpropanethioamide?

3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N-methyl-N-propan-2-ylpropanethioamide has a molecular weight of 559.74 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N-methyl-N-propan-2-ylpropanethioamide is sourced from PubChem (CID 142534151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).