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

C36H42FN5O4S — CID 110074151

IUPAC2-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
SMILESO=C(CN1CC[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@@H]2C1)CCOCC3)Nc1ncc(Cc2ccccc2F)s1
InChIInChI=1S/C36H42FN5O4S/c37-29-12-5-4-10-26(29)21-28-22-38-35(47-28)41-32(43)24-42-17-13-30-27(23-42)11-6-7-14-36(15-18-46-19-16-36)34(45)40-31(33(44)39-30)20-25-8-2-1-3-9-25/h1-10,12,22,27,30-31H,11,13-21,23-24H2,(H,39,44)(H,40,45)(H,38,41,43)/b7-6+/t27-,30+,31+/m1/s1
InChIKeyCHAQTVVANJOGFZ-ASDQIWMISA-N
MW659.83 g/mol
LogP4.49
Rot. Bonds7

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

2-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 110074151) has the molecular formula C36H42FN5O4S and a molecular weight of 659.83 g/mol. Its IUPAC name is 2-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID110074151
Molecular FormulaC36H42FN5O4S
Molecular Weight659.83 g/mol
Exact Mass659.29
IUPAC Name2-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
SMILESO=C(CN1CC[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@@H]2C1)CCOCC3)Nc1ncc(Cc2ccccc2F)s1
InChIInChI=1S/C36H42FN5O4S/c37-29-12-5-4-10-26(29)21-28-22-38-35(47-28)41-32(43)24-42-17-13-30-27(23-42)11-6-7-14-36(15-18-46-19-16-36)34(45)40-31(33(44)39-30)20-25-8-2-1-3-9-25/h1-10,12,22,27,30-31H,11,13-21,23-24H2,(H,39,44)(H,40,45)(H,38,41,43)/b7-6+/t27-,30+,31+/m1/s1
InChIKeyCHAQTVVANJOGFZ-ASDQIWMISA-N
XLogP4.49
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.83
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide (CID 110074151) is 2-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide is O=C(CN1CC[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@@H]2C1)CCOCC3)Nc1ncc(Cc2ccccc2F)s1.
What is the InChIKey of 2-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is CHAQTVVANJOGFZ-ASDQIWMISA-N. The full InChI is InChI=1S/C36H42FN5O4S/c37-29-12-5-4-10-26(29)21-28-22-38-35(47-28)41-32(43)24-42-17-13-30-27(23-42)11-6-7-14-36(15-18-46-19-16-36)34(45)40-31(33(44)39-30)20-25-8-2-1-3-9-25/h1-10,12,22,27,30-31H,11,13-21,23-24H2,(H,39,44)(H,40,45)(H,38,41,43)/b7-6+/t27-,30+,31+/m1/s1.
What are the key properties of 2-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?
2-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 659.83 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 110074151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).