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

C29H26N4O4S — CID 25032970

About N-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-2-[2-(4-methylphenyl)-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-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (PubChem CID 25032970) has the molecular formula C29H26N4O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is N-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-2-[2-(4-methylphenyl)-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-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
• PubChem CID: 25032970
• Molecular Formula: C29H26N4O4S
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.17
• IUPAC Name: N-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-2-[2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
• SMILES: Cc1ccc(C2CC(=O)N(CC(=O)Nc3ccc4c(c3)CC3(C4)NC(=O)NC3=O)c3ccccc3S2)cc1
• InChI: InChI=1S/C29H26N4O4S/c1-17-6-8-18(9-7-17)24-13-26(35)33(22-4-2-3-5-23(22)38-24)16-25(34)30-21-11-10-19-14-29(15-20(19)12-21)27(36)31-28(37)32-29/h2-12,24H,13-16H2,1H3,(H,30,34)(H2,31,32,36,37)
• InChIKey: QBRNEDXSHRNQAD-UHFFFAOYSA-N
• XLogP: 3.88
• 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	526.62
LogP ≤ 5	3.88
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-methylphenyl)-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-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (CID 25032970) is N-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-2-[2-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is Cc1ccc(C2CC(=O)N(CC(=O)Nc3ccc4c(c3)CC3(C4)NC(=O)NC3=O)c3ccccc3S2)cc1.

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

The InChIKey is QBRNEDXSHRNQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4S/c1-17-6-8-18(9-7-17)24-13-26(35)33(22-4-2-3-5-23(22)38-24)16-25(34)30-21-11-10-19-14-29(15-20(19)12-21)27(36)31-28(37)32-29/h2-12,24H,13-16H2,1H3,(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-methylphenyl)-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-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide has a molecular weight of 526.62 g/mol, XLogP of 3.88, 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-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is sourced from PubChem (CID 25032970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).