5-butyl-5-(4-fluorophenyl)-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione

C25H28FN3O3S — CID 24650290

About 5-butyl-5-(4-fluorophenyl)-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione

5-butyl-5-(4-fluorophenyl)-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione (PubChem CID 24650290) has the molecular formula C25H28FN3O3S and a molecular weight of 469.58 g/mol. Its IUPAC name is 5-butyl-5-(4-fluorophenyl)-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-butyl-5-(4-fluorophenyl)-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione
• PubChem CID: 24650290
• Molecular Formula: C25H28FN3O3S
• Molecular Weight: 469.58 g/mol
• Exact Mass: 469.18
• IUPAC Name: 5-butyl-5-(4-fluorophenyl)-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione
• SMILES: CCCCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC(C)Sc3ccccc32)C1=O
• InChI: InChI=1S/C25H28FN3O3S/c1-3-4-14-25(18-9-11-19(26)12-10-18)23(31)29(24(32)27-25)16-22(30)28-15-13-17(2)33-21-8-6-5-7-20(21)28/h5-12,17H,3-4,13-16H2,1-2H3,(H,27,32)
• InChIKey: PPYRQFVLLIONOH-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.58
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-butyl-5-(4-fluorophenyl)-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione?

The IUPAC name of 5-butyl-5-(4-fluorophenyl)-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione (CID 24650290) is 5-butyl-5-(4-fluorophenyl)-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-butyl-5-(4-fluorophenyl)-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione?

The canonical SMILES for 5-butyl-5-(4-fluorophenyl)-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione is CCCCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC(C)Sc3ccccc32)C1=O.

What is the InChIKey of 5-butyl-5-(4-fluorophenyl)-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione?

The InChIKey is PPYRQFVLLIONOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3S/c1-3-4-14-25(18-9-11-19(26)12-10-18)23(31)29(24(32)27-25)16-22(30)28-15-13-17(2)33-21-8-6-5-7-20(21)28/h5-12,17H,3-4,13-16H2,1-2H3,(H,27,32).

What are the key properties of 5-butyl-5-(4-fluorophenyl)-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione?

5-butyl-5-(4-fluorophenyl)-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione has a molecular weight of 469.58 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-5-(4-fluorophenyl)-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 24650290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).