(4R)-4-[7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1,3-thiazolidin-2-one

C24H28N4O3S — CID 42452825

About (4R)-4-[7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1,3-thiazolidin-2-one

(4R)-4-[7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1,3-thiazolidin-2-one (PubChem CID 42452825) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is (4R)-4-[7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-[7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1,3-thiazolidin-2-one
• PubChem CID: 42452825
• Molecular Formula: C24H28N4O3S
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.19
• IUPAC Name: (4R)-4-[7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1,3-thiazolidin-2-one
• SMILES: O=C1N[C@H](C(=O)N2CCOc3ccc(CN4CCN(c5ccccc5)CC4)cc3C2)CS1
• InChI: InChI=1S/C24H28N4O3S/c29-23(21-17-32-24(30)25-21)28-12-13-31-22-7-6-18(14-19(22)16-28)15-26-8-10-27(11-9-26)20-4-2-1-3-5-20/h1-7,14,21H,8-13,15-17H2,(H,25,30)/t21-/m0/s1
• InChIKey: SKQOXALVOXAREM-NRFANRHFSA-N
• XLogP: 2.55
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1,3-thiazolidin-2-one?

The IUPAC name of (4R)-4-[7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1,3-thiazolidin-2-one (CID 42452825) is (4R)-4-[7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1,3-thiazolidin-2-one.

What is the SMILES notation for (4R)-4-[7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1,3-thiazolidin-2-one?

The canonical SMILES for (4R)-4-[7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1,3-thiazolidin-2-one is O=C1N[C@H](C(=O)N2CCOc3ccc(CN4CCN(c5ccccc5)CC4)cc3C2)CS1.

What is the InChIKey of (4R)-4-[7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1,3-thiazolidin-2-one?

The InChIKey is SKQOXALVOXAREM-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N4O3S/c29-23(21-17-32-24(30)25-21)28-12-13-31-22-7-6-18(14-19(22)16-28)15-26-8-10-27(11-9-26)20-4-2-1-3-5-20/h1-7,14,21H,8-13,15-17H2,(H,25,30)/t21-/m0/s1.

What are the key properties of (4R)-4-[7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1,3-thiazolidin-2-one?

(4R)-4-[7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1,3-thiazolidin-2-one has a molecular weight of 452.58 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 42452825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).