4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile

C27H32N4O3S — CID 87439523

About 4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile

4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile (PubChem CID 87439523) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is 4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile
• PubChem CID: 87439523
• Molecular Formula: C27H32N4O3S
• Molecular Weight: 492.65 g/mol
• Exact Mass: 492.22
• IUPAC Name: 4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile
• SMILES: CNc1nc(-c2ccc(OCCCCCOc3ccc(C#N)cc3)cc2)c(CN2CCOCC2)s1
• InChI: InChI=1S/C27H32N4O3S/c1-29-27-30-26(25(35-27)20-31-13-17-32-18-14-31)22-7-11-24(12-8-22)34-16-4-2-3-15-33-23-9-5-21(19-28)6-10-23/h5-12H,2-4,13-18,20H2,1H3,(H,29,30)
• InChIKey: GTEDQQJKARQHOV-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 79.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.65
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
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 4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile?

The IUPAC name of 4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile (CID 87439523) is 4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile.

What is the SMILES notation for 4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile?

The canonical SMILES for 4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile is CNc1nc(-c2ccc(OCCCCCOc3ccc(C#N)cc3)cc2)c(CN2CCOCC2)s1.

What is the InChIKey of 4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile?

The InChIKey is GTEDQQJKARQHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-29-27-30-26(25(35-27)20-31-13-17-32-18-14-31)22-7-11-24(12-8-22)34-16-4-2-3-15-33-23-9-5-21(19-28)6-10-23/h5-12H,2-4,13-18,20H2,1H3,(H,29,30).

What are the key properties of 4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile?

4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile has a molecular weight of 492.65 g/mol, XLogP of 5.18, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile is sourced from PubChem (CID 87439523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).