4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

C28H31N3O4S — CID 133070380

About 4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (PubChem CID 133070380) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is 4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.

Molecular Properties

• Compound Name: 4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
• PubChem CID: 133070380
• Molecular Formula: C28H31N3O4S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.20
• IUPAC Name: 4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
• SMILES: O=C(c1csc(Cc2ccccc2)n1)N1CCOC2(CCCCc3ccccc3OCCNC2=O)C1
• InChI: InChI=1S/C28H31N3O4S/c32-26(23-19-36-25(30-23)18-21-8-2-1-3-9-21)31-15-17-35-28(20-31)13-7-6-11-22-10-4-5-12-24(22)34-16-14-29-27(28)33/h1-5,8-10,12,19H,6-7,11,13-18,20H2,(H,29,33)
• InChIKey: VYHSABIOBZPTJK-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

The IUPAC name of 4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (CID 133070380) is 4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.

What is the SMILES notation for 4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

The canonical SMILES for 4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is O=C(c1csc(Cc2ccccc2)n1)N1CCOC2(CCCCc3ccccc3OCCNC2=O)C1.

What is the InChIKey of 4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

The InChIKey is VYHSABIOBZPTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c32-26(23-19-36-25(30-23)18-21-8-2-1-3-9-21)31-15-17-35-28(20-31)13-7-6-11-22-10-4-5-12-24(22)34-16-14-29-27(28)33/h1-5,8-10,12,19H,6-7,11,13-18,20H2,(H,29,33).

What are the key properties of 4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one has a molecular weight of 505.64 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-(2-benzyl-1,3-thiazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is sourced from PubChem (CID 133070380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).