N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide;ethane;methoxyethane;2-methylpentanal

C31H49N3O5S2 — CID 143645713

About N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide;ethane;methoxyethane;2-methylpentanal

N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide;ethane;methoxyethane;2-methylpentanal (PubChem CID 143645713) has the molecular formula C31H49N3O5S2 and a molecular weight of 607.88 g/mol. Its IUPAC name is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide;ethane;methoxyethane;2-methylpentanal.

Molecular Properties

• Compound Name: N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide;ethane;methoxyethane;2-methylpentanal
• PubChem CID: 143645713
• Molecular Formula: C31H49N3O5S2
• Molecular Weight: 607.88 g/mol
• Exact Mass: 607.31
• IUPAC Name: N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide;ethane;methoxyethane;2-methylpentanal
• SMILES: CC.CCCC(C)C=O.CCOC.COc1ccc(CC(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)cc1
• InChI: InChI=1S/C20H23N3O3S2.C6H12O.C3H8O.C2H6/c1-20(2,3)15-10-21-17(26-15)12-27-18-11-22-19(28-18)23-16(24)9-13-5-7-14(25-4)8-6-13;1-3-4-6(2)5-7;1-3-4-2;1-2/h5-8,10-11H,9,12H2,1-4H3,(H,22,23,24);5-6H,3-4H2,1-2H3;3H2,1-2H3;1-2H3
• InChIKey: QPTPMBNMMORTIT-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 103.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.88
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide;ethane;methoxyethane;2-methylpentanal?

The IUPAC name of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide;ethane;methoxyethane;2-methylpentanal (CID 143645713) is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide;ethane;methoxyethane;2-methylpentanal.

What is the SMILES notation for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide;ethane;methoxyethane;2-methylpentanal?

The canonical SMILES for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide;ethane;methoxyethane;2-methylpentanal is CC.CCCC(C)C=O.CCOC.COc1ccc(CC(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)cc1.

What is the InChIKey of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide;ethane;methoxyethane;2-methylpentanal?

The InChIKey is QPTPMBNMMORTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2.C6H12O.C3H8O.C2H6/c1-20(2,3)15-10-21-17(26-15)12-27-18-11-22-19(28-18)23-16(24)9-13-5-7-14(25-4)8-6-13;1-3-4-6(2)5-7;1-3-4-2;1-2/h5-8,10-11H,9,12H2,1-4H3,(H,22,23,24);5-6H,3-4H2,1-2H3;3H2,1-2H3;1-2H3.

What are the key properties of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide;ethane;methoxyethane;2-methylpentanal?

N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide;ethane;methoxyethane;2-methylpentanal has a molecular weight of 607.88 g/mol, XLogP of 8.21, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide;ethane;methoxyethane;2-methylpentanal is sourced from PubChem (CID 143645713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).