2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-1-[4-methylidene-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]butan-1-one

C30H37N3O3S — CID 167593909

About 2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-1-[4-methylidene-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]butan-1-one

2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-1-[4-methylidene-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]butan-1-one (PubChem CID 167593909) has the molecular formula C30H37N3O3S and a molecular weight of 519.71 g/mol. Its IUPAC name is 2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-1-[4-methylidene-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-1-[4-methylidene-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]butan-1-one
• PubChem CID: 167593909
• Molecular Formula: C30H37N3O3S
• Molecular Weight: 519.71 g/mol
• Exact Mass: 519.26
• IUPAC Name: 2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-1-[4-methylidene-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]butan-1-one
• SMILES: C=C1CC(C(=O)CCc2ccc(-c3scnc3C)cc2)N(C(=O)C(c2cc(C(C)(C)C)no2)C(C)C)C1
• InChI: InChI=1S/C30H37N3O3S/c1-18(2)27(25-15-26(32-36-25)30(5,6)7)29(35)33-16-19(3)14-23(33)24(34)13-10-21-8-11-22(12-9-21)28-20(4)31-17-37-28/h8-9,11-12,15,17-18,23,27H,3,10,13-14,16H2,1-2,4-7H3
• InChIKey: KWRRHNRAVPQPPE-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 76.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.71
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-1-[4-methylidene-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]butan-1-one?

The IUPAC name of 2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-1-[4-methylidene-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]butan-1-one (CID 167593909) is 2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-1-[4-methylidene-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]butan-1-one.

What is the SMILES notation for 2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-1-[4-methylidene-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]butan-1-one?

The canonical SMILES for 2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-1-[4-methylidene-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]butan-1-one is C=C1CC(C(=O)CCc2ccc(-c3scnc3C)cc2)N(C(=O)C(c2cc(C(C)(C)C)no2)C(C)C)C1.

What is the InChIKey of 2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-1-[4-methylidene-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]butan-1-one?

The InChIKey is KWRRHNRAVPQPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3S/c1-18(2)27(25-15-26(32-36-25)30(5,6)7)29(35)33-16-19(3)14-23(33)24(34)13-10-21-8-11-22(12-9-21)28-20(4)31-17-37-28/h8-9,11-12,15,17-18,23,27H,3,10,13-14,16H2,1-2,4-7H3.

What are the key properties of 2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-1-[4-methylidene-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]butan-1-one?

2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-1-[4-methylidene-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 519.71 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methyl-1-[4-methylidene-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 167593909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).