N-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-2-[2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

C28H23FN4O4S — CID 25032882

About N-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-2-[2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

N-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-2-[2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (PubChem CID 25032882) has the molecular formula C28H23FN4O4S and a molecular weight of 530.58 g/mol. Its IUPAC name is N-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-2-[2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-2-[2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
• PubChem CID: 25032882
• Molecular Formula: C28H23FN4O4S
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.14
• IUPAC Name: N-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-2-[2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
• SMILES: O=C(CN1C(=O)CC(c2ccc(F)cc2)Sc2ccccc21)Nc1ccc2c(c1)CC1(C2)NC(=O)NC1=O
• InChI: InChI=1S/C28H23FN4O4S/c29-19-8-5-16(6-9-19)23-12-25(35)33(21-3-1-2-4-22(21)38-23)15-24(34)30-20-10-7-17-13-28(14-18(17)11-20)26(36)31-27(37)32-28/h1-11,23H,12-15H2,(H,30,34)(H2,31,32,36,37)
• InChIKey: RBQDUXCXWQWQCH-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-2-[2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?

The IUPAC name of N-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-2-[2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (CID 25032882) is N-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-2-[2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.

What is the SMILES notation for N-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-2-[2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?

The canonical SMILES for N-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-2-[2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is O=C(CN1C(=O)CC(c2ccc(F)cc2)Sc2ccccc21)Nc1ccc2c(c1)CC1(C2)NC(=O)NC1=O.

What is the InChIKey of N-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-2-[2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?

The InChIKey is RBQDUXCXWQWQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O4S/c29-19-8-5-16(6-9-19)23-12-25(35)33(21-3-1-2-4-22(21)38-23)15-24(34)30-20-10-7-17-13-28(14-18(17)11-20)26(36)31-27(37)32-28/h1-11,23H,12-15H2,(H,30,34)(H2,31,32,36,37).

What are the key properties of N-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-2-[2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?

N-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-2-[2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide has a molecular weight of 530.58 g/mol, XLogP of 3.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-2-[2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is sourced from PubChem (CID 25032882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).