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

C28H35N3O4S — CID 157186647

About 2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[4-hydroxy-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)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]butan-1-one (PubChem CID 157186647) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol. Its IUPAC name is 2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[4-hydroxy-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)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]butan-1-one
• PubChem CID: 157186647
• Molecular Formula: C28H35N3O4S
• Molecular Weight: 509.67 g/mol
• Exact Mass: 509.23
• IUPAC Name: 2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]butan-1-one
• SMILES: CCC(C(=O)N1CC(O)CC1C(=O)CCc1ccc(-c2scnc2C)cc1)c1cc(C(C)(C)C)no1
• InChI: InChI=1S/C28H35N3O4S/c1-6-21(24-14-25(30-35-24)28(3,4)5)27(34)31-15-20(32)13-22(31)23(33)12-9-18-7-10-19(11-8-18)26-17(2)29-16-36-26/h7-8,10-11,14,16,20-22,32H,6,9,12-13,15H2,1-5H3
• InChIKey: CKKVTCFRSIPVQY-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[4-hydroxy-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)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]butan-1-one (CID 157186647) is 2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[4-hydroxy-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)-1-[4-hydroxy-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)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]butan-1-one is CCC(C(=O)N1CC(O)CC1C(=O)CCc1ccc(-c2scnc2C)cc1)c1cc(C(C)(C)C)no1.

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

The InChIKey is CKKVTCFRSIPVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4S/c1-6-21(24-14-25(30-35-24)28(3,4)5)27(34)31-15-20(32)13-22(31)23(33)12-9-18-7-10-19(11-8-18)26-17(2)29-16-36-26/h7-8,10-11,14,16,20-22,32H,6,9,12-13,15H2,1-5H3.

What are the key properties of 2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[4-hydroxy-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)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 509.67 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 157186647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).