2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide

C27H26N4O3S2 — CID 22971398

About 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide

2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 22971398) has the molecular formula C27H26N4O3S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide
• PubChem CID: 22971398
• Molecular Formula: C27H26N4O3S2
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.14
• IUPAC Name: 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide
• SMILES: CC(C)c1cnc(CSc2cnc(NC(=O)C(C)c3ccc(N4Cc5ccccc5C4=O)cc3)s2)o1
• InChI: InChI=1S/C27H26N4O3S2/c1-16(2)22-12-28-23(34-22)15-35-24-13-29-27(36-24)30-25(32)17(3)18-8-10-20(11-9-18)31-14-19-6-4-5-7-21(19)26(31)33/h4-13,16-17H,14-15H2,1-3H3,(H,29,30,32)
• InChIKey: IACYOQUNSMPLHU-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 88.33 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	518.66
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide (CID 22971398) is 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide is CC(C)c1cnc(CSc2cnc(NC(=O)C(C)c3ccc(N4Cc5ccccc5C4=O)cc3)s2)o1.

What is the InChIKey of 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide?

The InChIKey is IACYOQUNSMPLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S2/c1-16(2)22-12-28-23(34-22)15-35-24-13-29-27(36-24)30-25(32)17(3)18-8-10-20(11-9-18)31-14-19-6-4-5-7-21(19)26(31)33/h4-13,16-17H,14-15H2,1-3H3,(H,29,30,32).

What are the key properties of 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide?

2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 518.66 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 22971398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).