N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide

C27H29N3O4S — CID 19197319

About N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide

N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide (PubChem CID 19197319) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide.

Molecular Properties

• Compound Name: N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide
• PubChem CID: 19197319
• Molecular Formula: C27H29N3O4S
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.19
• IUPAC Name: N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide
• SMILES: CCCCOc1ccc(-c2csc(NC(=O)CCCCCN3C(=O)c4ccccc4C3=O)n2)cc1
• InChI: InChI=1S/C27H29N3O4S/c1-2-3-17-34-20-14-12-19(13-15-20)23-18-35-27(28-23)29-24(31)11-5-4-8-16-30-25(32)21-9-6-7-10-22(21)26(30)33/h6-7,9-10,12-15,18H,2-5,8,11,16-17H2,1H3,(H,28,29,31)
• InChIKey: VFJRDPAKEMDEFH-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide?

The IUPAC name of N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide (CID 19197319) is N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide.

What is the SMILES notation for N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide?

The canonical SMILES for N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide is CCCCOc1ccc(-c2csc(NC(=O)CCCCCN3C(=O)c4ccccc4C3=O)n2)cc1.

What is the InChIKey of N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide?

The InChIKey is VFJRDPAKEMDEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-2-3-17-34-20-14-12-19(13-15-20)23-18-35-27(28-23)29-24(31)11-5-4-8-16-30-25(32)21-9-6-7-10-22(21)26(30)33/h6-7,9-10,12-15,18H,2-5,8,11,16-17H2,1H3,(H,28,29,31).

What are the key properties of N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide?

N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide has a molecular weight of 491.61 g/mol, XLogP of 5.78, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide is sourced from PubChem (CID 19197319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).