2-[(1S,4S,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide

C36H43N5O4S — CID 171147644

About 2-[(1S,4S,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide

2-[(1S,4S,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide (PubChem CID 171147644) has the molecular formula C36H43N5O4S and a molecular weight of 641.84 g/mol. Its IUPAC name is 2-[(1S,4S,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(1S,4S,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
• PubChem CID: 171147644
• Molecular Formula: C36H43N5O4S
• Molecular Weight: 641.84 g/mol
• Exact Mass: 641.30
• IUPAC Name: 2-[(1S,4S,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
• SMILES: Cc1nc(-c2cccc(NC(=O)CN3CC[C@@H]4NC(=O)[C@H](Cc5ccccc5)NC(=O)C5(CC=CC[C@@H]4C3)CCOCC5)c2)cs1
• InChI: InChI=1S/C36H43N5O4S/c1-25-37-32(24-46-25)27-11-7-12-29(21-27)38-33(42)23-41-17-13-30-28(22-41)10-5-6-14-36(15-18-45-19-16-36)35(44)40-31(34(43)39-30)20-26-8-3-2-4-9-26/h2-9,11-12,21,24,28,30-31H,10,13-20,22-23H2,1H3,(H,38,42)(H,39,43)(H,40,44)/t28-,30+,31+/m1/s1
• InChIKey: GCQMPGMSBMEBEP-LMERMFHRSA-N
• XLogP: 4.74
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.84
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide?

The IUPAC name of 2-[(1S,4S,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide (CID 171147644) is 2-[(1S,4S,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide.

What is the SMILES notation for 2-[(1S,4S,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide?

The canonical SMILES for 2-[(1S,4S,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide is Cc1nc(-c2cccc(NC(=O)CN3CC[C@@H]4NC(=O)[C@H](Cc5ccccc5)NC(=O)C5(CC=CC[C@@H]4C3)CCOCC5)c2)cs1.

What is the InChIKey of 2-[(1S,4S,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide?

The InChIKey is GCQMPGMSBMEBEP-LMERMFHRSA-N. The full InChI is InChI=1S/C36H43N5O4S/c1-25-37-32(24-46-25)27-11-7-12-29(21-27)38-33(42)23-41-17-13-30-28(22-41)10-5-6-14-36(15-18-45-19-16-36)35(44)40-31(34(43)39-30)20-26-8-3-2-4-9-26/h2-9,11-12,21,24,28,30-31H,10,13-20,22-23H2,1H3,(H,38,42)(H,39,43)(H,40,44)/t28-,30+,31+/m1/s1.

What are the key properties of 2-[(1S,4S,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide?

2-[(1S,4S,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide has a molecular weight of 641.84 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,4S,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide is sourced from PubChem (CID 171147644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).