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

C35H40FN5O4S — CID 110074119

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

2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 110074119) has the molecular formula C35H40FN5O4S and a molecular weight of 645.80 g/mol. Its IUPAC name is 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
• PubChem CID: 110074119
• Molecular Formula: C35H40FN5O4S
• Molecular Weight: 645.80 g/mol
• Exact Mass: 645.28
• IUPAC Name: 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
• SMILES: O=C(CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@H]2C1)CCOCC3)Nc1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C35H40FN5O4S/c36-27-11-9-25(10-12-27)30-23-46-34(39-30)40-31(42)22-41-17-13-28-26(21-41)8-4-5-14-35(15-18-45-19-16-35)33(44)38-29(32(43)37-28)20-24-6-2-1-3-7-24/h1-7,9-12,23,26,28-29H,8,13-22H2,(H,37,43)(H,38,44)(H,39,40,42)/b5-4+/t26-,28+,29+/m0/s1
• InChIKey: OMTVFNZLSYGQQV-YULUMVRQSA-N
• XLogP: 4.57
• 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	645.80
LogP ≤ 5	4.57
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-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide (CID 110074119) is 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide.

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

The canonical SMILES for 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[4-(4-fluorophenyl)-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)Nc1nc(-c2ccc(F)cc2)cs1.

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

The InChIKey is OMTVFNZLSYGQQV-YULUMVRQSA-N. The full InChI is InChI=1S/C35H40FN5O4S/c36-27-11-9-25(10-12-27)30-23-46-34(39-30)40-31(42)22-41-17-13-28-26(21-41)8-4-5-14-35(15-18-45-19-16-35)33(44)38-29(32(43)37-28)20-24-6-2-1-3-7-24/h1-7,9-12,23,26,28-29H,8,13-22H2,(H,37,43)(H,38,44)(H,39,40,42)/b5-4+/t26-,28+,29+/m0/s1.

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

2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 645.80 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 110074119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).