N-butyl-N-[3-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine

C26H33ClN2OS — CID 14146305

About N-butyl-N-[3-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine

N-butyl-N-[3-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine (PubChem CID 14146305) has the molecular formula C26H33ClN2OS and a molecular weight of 457.08 g/mol. Its IUPAC name is N-butyl-N-[3-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine.

Molecular Properties

• Compound Name: N-butyl-N-[3-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine
• PubChem CID: 14146305
• Molecular Formula: C26H33ClN2OS
• Molecular Weight: 457.08 g/mol
• Exact Mass: 456.20
• IUPAC Name: N-butyl-N-[3-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine
• SMILES: CCCCN(CCCC)CCCOc1ccc(-c2csc(-c3ccc(Cl)cc3)n2)cc1
• InChI: InChI=1S/C26H33ClN2OS/c1-3-5-16-29(17-6-4-2)18-7-19-30-24-14-10-21(11-15-24)25-20-31-26(28-25)22-8-12-23(27)13-9-22/h8-15,20H,3-7,16-19H2,1-2H3
• InChIKey: QYVJGJQKHPENNQ-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 25.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.08
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[3-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine?

The IUPAC name of N-butyl-N-[3-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine (CID 14146305) is N-butyl-N-[3-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine.

What is the SMILES notation for N-butyl-N-[3-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine?

The canonical SMILES for N-butyl-N-[3-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine is CCCCN(CCCC)CCCOc1ccc(-c2csc(-c3ccc(Cl)cc3)n2)cc1.

What is the InChIKey of N-butyl-N-[3-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine?

The InChIKey is QYVJGJQKHPENNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2OS/c1-3-5-16-29(17-6-4-2)18-7-19-30-24-14-10-21(11-15-24)25-20-31-26(28-25)22-8-12-23(27)13-9-22/h8-15,20H,3-7,16-19H2,1-2H3.

What are the key properties of N-butyl-N-[3-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine?

N-butyl-N-[3-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine has a molecular weight of 457.08 g/mol, XLogP of 7.80, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[3-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine is sourced from PubChem (CID 14146305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).