2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-N-(2-oxothiolan-3-yl)acetamide

C23H31N3O5S — CID 133072718

About 2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-N-(2-oxothiolan-3-yl)acetamide

2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-N-(2-oxothiolan-3-yl)acetamide (PubChem CID 133072718) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is 2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-N-(2-oxothiolan-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-N-(2-oxothiolan-3-yl)acetamide
• PubChem CID: 133072718
• Molecular Formula: C23H31N3O5S
• Molecular Weight: 461.58 g/mol
• Exact Mass: 461.20
• IUPAC Name: 2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-N-(2-oxothiolan-3-yl)acetamide
• SMILES: O=C(CN1CCOC2(CCCCc3ccccc3OCCNC2=O)C1)NC1CCSC1=O
• InChI: InChI=1S/C23H31N3O5S/c27-20(25-18-8-14-32-21(18)28)15-26-11-13-31-23(16-26)9-4-3-6-17-5-1-2-7-19(17)30-12-10-24-22(23)29/h1-2,5,7,18H,3-4,6,8-16H2,(H,24,29)(H,25,27)
• InChIKey: HKRDHIZGHKJBGY-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.58
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-N-(2-oxothiolan-3-yl)acetamide?

The IUPAC name of 2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-N-(2-oxothiolan-3-yl)acetamide (CID 133072718) is 2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-N-(2-oxothiolan-3-yl)acetamide.

What is the SMILES notation for 2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-N-(2-oxothiolan-3-yl)acetamide?

The canonical SMILES for 2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-N-(2-oxothiolan-3-yl)acetamide is O=C(CN1CCOC2(CCCCc3ccccc3OCCNC2=O)C1)NC1CCSC1=O.

What is the InChIKey of 2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-N-(2-oxothiolan-3-yl)acetamide?

The InChIKey is HKRDHIZGHKJBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c27-20(25-18-8-14-32-21(18)28)15-26-11-13-31-23(16-26)9-4-3-6-17-5-1-2-7-19(17)30-12-10-24-22(23)29/h1-2,5,7,18H,3-4,6,8-16H2,(H,24,29)(H,25,27).

What are the key properties of 2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-N-(2-oxothiolan-3-yl)acetamide?

2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-N-(2-oxothiolan-3-yl)acetamide has a molecular weight of 461.58 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-N-(2-oxothiolan-3-yl)acetamide is sourced from PubChem (CID 133072718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).