4-[3,5-bis[[pyridin-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]methyl]phenoxy]butan-1-amine

C32H37N7OS2 — CID 167528390

About 4-[3,5-bis[[pyridin-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]methyl]phenoxy]butan-1-amine

4-[3,5-bis[[pyridin-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]methyl]phenoxy]butan-1-amine (PubChem CID 167528390) has the molecular formula C32H37N7OS2 and a molecular weight of 599.83 g/mol. Its IUPAC name is 4-[3,5-bis[[pyridin-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]methyl]phenoxy]butan-1-amine.

Molecular Properties

• Compound Name: 4-[3,5-bis[[pyridin-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]methyl]phenoxy]butan-1-amine
• PubChem CID: 167528390
• Molecular Formula: C32H37N7OS2
• Molecular Weight: 599.83 g/mol
• Exact Mass: 599.25
• IUPAC Name: 4-[3,5-bis[[pyridin-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]methyl]phenoxy]butan-1-amine
• SMILES: NCCCCOc1cc(CN(Cc2ccccn2)Cc2nccs2)cc(CN(Cc2ccccn2)Cc2nccs2)c1
• InChI: InChI=1S/C32H37N7OS2/c33-9-3-6-14-40-30-18-26(20-38(24-31-36-12-15-41-31)22-28-7-1-4-10-34-28)17-27(19-30)21-39(25-32-37-13-16-42-32)23-29-8-2-5-11-35-29/h1-2,4-5,7-8,10-13,15-19H,3,6,9,14,20-25,33H2
• InChIKey: ARIRIFYISRREID-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 93.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.83
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis[[pyridin-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]methyl]phenoxy]butan-1-amine?

The IUPAC name of 4-[3,5-bis[[pyridin-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]methyl]phenoxy]butan-1-amine (CID 167528390) is 4-[3,5-bis[[pyridin-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]methyl]phenoxy]butan-1-amine.

What is the SMILES notation for 4-[3,5-bis[[pyridin-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]methyl]phenoxy]butan-1-amine?

The canonical SMILES for 4-[3,5-bis[[pyridin-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]methyl]phenoxy]butan-1-amine is NCCCCOc1cc(CN(Cc2ccccn2)Cc2nccs2)cc(CN(Cc2ccccn2)Cc2nccs2)c1.

What is the InChIKey of 4-[3,5-bis[[pyridin-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]methyl]phenoxy]butan-1-amine?

The InChIKey is ARIRIFYISRREID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7OS2/c33-9-3-6-14-40-30-18-26(20-38(24-31-36-12-15-41-31)22-28-7-1-4-10-34-28)17-27(19-30)21-39(25-32-37-13-16-42-32)23-29-8-2-5-11-35-29/h1-2,4-5,7-8,10-13,15-19H,3,6,9,14,20-25,33H2.

What are the key properties of 4-[3,5-bis[[pyridin-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]methyl]phenoxy]butan-1-amine?

4-[3,5-bis[[pyridin-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]methyl]phenoxy]butan-1-amine has a molecular weight of 599.83 g/mol, XLogP of 5.91, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,5-bis[[pyridin-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]methyl]phenoxy]butan-1-amine is sourced from PubChem (CID 167528390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).