2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[2-[4-fluoro-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one

C30H38FN3O4S — CID 158960710

About 2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[2-[4-fluoro-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one

2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[2-[4-fluoro-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 158960710) has the molecular formula C30H38FN3O4S and a molecular weight of 555.72 g/mol. Its IUPAC name is 2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[2-[4-fluoro-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[2-[4-fluoro-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 158960710
• Molecular Formula: C30H38FN3O4S
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.26
• IUPAC Name: 2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[2-[4-fluoro-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one
• SMILES: Cc1ncsc1-c1ccc(C(CF)CC(=O)C2CC(O)CN2C(=O)C(c2cc(C(C)(C)C)no2)C(C)C)cc1
• InChI: InChI=1S/C30H38FN3O4S/c1-17(2)27(25-13-26(33-38-25)30(4,5)6)29(37)34-15-22(35)12-23(34)24(36)11-21(14-31)19-7-9-20(10-8-19)28-18(3)32-16-39-28/h7-10,13,16-17,21-23,27,35H,11-12,14-15H2,1-6H3
• InChIKey: KDWGKPKLLJVZKJ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	5.82
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-[2-[4-fluoro-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of 2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[2-[4-fluoro-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one (CID 158960710) is 2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[2-[4-fluoro-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for 2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[2-[4-fluoro-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for 2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[2-[4-fluoro-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one is Cc1ncsc1-c1ccc(C(CF)CC(=O)C2CC(O)CN2C(=O)C(c2cc(C(C)(C)C)no2)C(C)C)cc1.

What is the InChIKey of 2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[2-[4-fluoro-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one?

The InChIKey is KDWGKPKLLJVZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN3O4S/c1-17(2)27(25-13-26(33-38-25)30(4,5)6)29(37)34-15-22(35)12-23(34)24(36)11-21(14-31)19-7-9-20(10-8-19)28-18(3)32-16-39-28/h7-10,13,16-17,21-23,27,35H,11-12,14-15H2,1-6H3.

What are the key properties of 2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[2-[4-fluoro-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one?

2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[2-[4-fluoro-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 555.72 g/mol, XLogP of 5.82, 9 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-[2-[4-fluoro-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 158960710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).