N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(4-pentylphenyl)triazol-1-yl]acetamide

C30H27N5O2S — CID 127048942

About N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(4-pentylphenyl)triazol-1-yl]acetamide

N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(4-pentylphenyl)triazol-1-yl]acetamide (PubChem CID 127048942) has the molecular formula C30H27N5O2S and a molecular weight of 521.65 g/mol. Its IUPAC name is N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(4-pentylphenyl)triazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(4-pentylphenyl)triazol-1-yl]acetamide
• PubChem CID: 127048942
• Molecular Formula: C30H27N5O2S
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.19
• IUPAC Name: N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(4-pentylphenyl)triazol-1-yl]acetamide
• SMILES: CCCCCc1ccc(-c2cn(CC(=O)Nc3nc(-c4ccc5oc6ccccc6c5c4)cs3)nn2)cc1
• InChI: InChI=1S/C30H27N5O2S/c1-2-3-4-7-20-10-12-21(13-11-20)25-17-35(34-33-25)18-29(36)32-30-31-26(19-38-30)22-14-15-28-24(16-22)23-8-5-6-9-27(23)37-28/h5-6,8-17,19H,2-4,7,18H2,1H3,(H,31,32,36)
• InChIKey: XOUCOJOECXRGME-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(4-pentylphenyl)triazol-1-yl]acetamide?

The IUPAC name of N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(4-pentylphenyl)triazol-1-yl]acetamide (CID 127048942) is N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(4-pentylphenyl)triazol-1-yl]acetamide.

What is the SMILES notation for N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(4-pentylphenyl)triazol-1-yl]acetamide?

The canonical SMILES for N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(4-pentylphenyl)triazol-1-yl]acetamide is CCCCCc1ccc(-c2cn(CC(=O)Nc3nc(-c4ccc5oc6ccccc6c5c4)cs3)nn2)cc1.

What is the InChIKey of N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(4-pentylphenyl)triazol-1-yl]acetamide?

The InChIKey is XOUCOJOECXRGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O2S/c1-2-3-4-7-20-10-12-21(13-11-20)25-17-35(34-33-25)18-29(36)32-30-31-26(19-38-30)22-14-15-28-24(16-22)23-8-5-6-9-27(23)37-28/h5-6,8-17,19H,2-4,7,18H2,1H3,(H,31,32,36).

What are the key properties of N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(4-pentylphenyl)triazol-1-yl]acetamide?

N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(4-pentylphenyl)triazol-1-yl]acetamide has a molecular weight of 521.65 g/mol, XLogP of 7.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(4-pentylphenyl)triazol-1-yl]acetamide is sourced from PubChem (CID 127048942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).