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

C36H43N5O5S — CID 171147000

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

2-[(1S,4R,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 171147000) has the molecular formula C36H43N5O5S and a molecular weight of 657.84 g/mol. Its IUPAC name is 2-[(1S,4R,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(1S,4R,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
• PubChem CID: 171147000
• Molecular Formula: C36H43N5O5S
• Molecular Weight: 657.84 g/mol
• Exact Mass: 657.30
• IUPAC Name: 2-[(1S,4R,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
• SMILES: COc1ccc(-c2csc(NC(=O)CN3CC[C@@H]4NC(=O)[C@@H](Cc5ccccc5)NC(=O)C5(CC=CC[C@@H]4C3)CCOCC5)n2)cc1
• InChI: InChI=1S/C36H43N5O5S/c1-45-28-12-10-26(11-13-28)31-24-47-35(39-31)40-32(42)23-41-18-14-29-27(22-41)9-5-6-15-36(16-19-46-20-17-36)34(44)38-30(33(43)37-29)21-25-7-3-2-4-8-25/h2-8,10-13,24,27,29-30H,9,14-23H2,1H3,(H,37,43)(H,38,44)(H,39,40,42)/t27-,29+,30-/m1/s1
• InChIKey: BDYPYXXFWLPXER-CCNCKIRNSA-N
• XLogP: 4.44
• TPSA: 121.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.84
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(1S,4R,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide (CID 171147000) is 2-[(1S,4R,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide.

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

The canonical SMILES for 2-[(1S,4R,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide is COc1ccc(-c2csc(NC(=O)CN3CC[C@@H]4NC(=O)[C@@H](Cc5ccccc5)NC(=O)C5(CC=CC[C@@H]4C3)CCOCC5)n2)cc1.

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

The InChIKey is BDYPYXXFWLPXER-CCNCKIRNSA-N. The full InChI is InChI=1S/C36H43N5O5S/c1-45-28-12-10-26(11-13-28)31-24-47-35(39-31)40-32(42)23-41-18-14-29-27(22-41)9-5-6-15-36(16-19-46-20-17-36)34(44)38-30(33(43)37-29)21-25-7-3-2-4-8-25/h2-8,10-13,24,27,29-30H,9,14-23H2,1H3,(H,37,43)(H,38,44)(H,39,40,42)/t27-,29+,30-/m1/s1.

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

2-[(1S,4R,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 657.84 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,4R,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 171147000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).