N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide

C23H23N7O2S — CID 55495057

About N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide

N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide (PubChem CID 55495057) has the molecular formula C23H23N7O2S and a molecular weight of 461.55 g/mol. Its IUPAC name is N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide
• PubChem CID: 55495057
• Molecular Formula: C23H23N7O2S
• Molecular Weight: 461.55 g/mol
• Exact Mass: 461.16
• IUPAC Name: N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide
• SMILES: CC(=O)NCCCc1ccc(-c2csc(NC(=O)Cn3nnc(-c4ccccc4)n3)n2)cc1
• InChI: InChI=1S/C23H23N7O2S/c1-16(31)24-13-5-6-17-9-11-18(12-10-17)20-15-33-23(25-20)26-21(32)14-30-28-22(27-29-30)19-7-3-2-4-8-19/h2-4,7-12,15H,5-6,13-14H2,1H3,(H,24,31)(H,25,26,32)
• InChIKey: VLJXYRLEMQJAOK-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.55
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide?

The IUPAC name of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide (CID 55495057) is N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide.

What is the SMILES notation for N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide?

The canonical SMILES for N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide is CC(=O)NCCCc1ccc(-c2csc(NC(=O)Cn3nnc(-c4ccccc4)n3)n2)cc1.

What is the InChIKey of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide?

The InChIKey is VLJXYRLEMQJAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2S/c1-16(31)24-13-5-6-17-9-11-18(12-10-17)20-15-33-23(25-20)26-21(32)14-30-28-22(27-29-30)19-7-3-2-4-8-19/h2-4,7-12,15H,5-6,13-14H2,1H3,(H,24,31)(H,25,26,32).

What are the key properties of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide?

N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide has a molecular weight of 461.55 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide is sourced from PubChem (CID 55495057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).