N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide

C23H20BrN3O3S — CID 19197309

About N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide

N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide (PubChem CID 19197309) has the molecular formula C23H20BrN3O3S and a molecular weight of 498.40 g/mol. Its IUPAC name is N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide.

Molecular Properties

• Compound Name: N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
• PubChem CID: 19197309
• Molecular Formula: C23H20BrN3O3S
• Molecular Weight: 498.40 g/mol
• Exact Mass: 497.04
• IUPAC Name: N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
• SMILES: CC(C)CC(C(=O)Nc1nc(-c2cccc(Br)c2)cs1)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C23H20BrN3O3S/c1-13(2)10-19(27-21(29)16-8-3-4-9-17(16)22(27)30)20(28)26-23-25-18(12-31-23)14-6-5-7-15(24)11-14/h3-9,11-13,19H,10H2,1-2H3,(H,25,26,28)
• InChIKey: PXJILMLIXHFBQR-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.40
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide?

The IUPAC name of N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide (CID 19197309) is N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide.

What is the SMILES notation for N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide?

The canonical SMILES for N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide is CC(C)CC(C(=O)Nc1nc(-c2cccc(Br)c2)cs1)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide?

The InChIKey is PXJILMLIXHFBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O3S/c1-13(2)10-19(27-21(29)16-8-3-4-9-17(16)22(27)30)20(28)26-23-25-18(12-31-23)14-6-5-7-15(24)11-14/h3-9,11-13,19H,10H2,1-2H3,(H,25,26,28).

What are the key properties of N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide?

N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide has a molecular weight of 498.40 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide is sourced from PubChem (CID 19197309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).