oxolan-2-ylmethyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

C24H32BrN3O6S — CID 17339742

About oxolan-2-ylmethyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

oxolan-2-ylmethyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17339742) has the molecular formula C24H32BrN3O6S and a molecular weight of 570.51 g/mol. Its IUPAC name is oxolan-2-ylmethyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

• Compound Name: oxolan-2-ylmethyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
• PubChem CID: 17339742
• Molecular Formula: C24H32BrN3O6S
• Molecular Weight: 570.51 g/mol
• Exact Mass: 569.12
• IUPAC Name: oxolan-2-ylmethyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
• SMILES: CC(C)CCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCC2CCCO2)cc1Br
• InChI: InChI=1S/C24H32BrN3O6S/c1-15(2)7-11-33-20-6-5-16(12-18(20)25)22(30)27-24(35)28-9-8-26-23(31)19(28)13-21(29)34-14-17-4-3-10-32-17/h5-6,12,15,17,19H,3-4,7-11,13-14H2,1-2H3,(H,26,31)(H,27,30,35)
• InChIKey: WSHLFNOEUUPFAO-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.51
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?

The IUPAC name of oxolan-2-ylmethyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 17339742) is oxolan-2-ylmethyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.

What is the SMILES notation for oxolan-2-ylmethyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?

The canonical SMILES for oxolan-2-ylmethyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is CC(C)CCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCC2CCCO2)cc1Br.

What is the InChIKey of oxolan-2-ylmethyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?

The InChIKey is WSHLFNOEUUPFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrN3O6S/c1-15(2)7-11-33-20-6-5-16(12-18(20)25)22(30)27-24(35)28-9-8-26-23(31)19(28)13-21(29)34-14-17-4-3-10-32-17/h5-6,12,15,17,19H,3-4,7-11,13-14H2,1-2H3,(H,26,31)(H,27,30,35).

What are the key properties of oxolan-2-ylmethyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?

oxolan-2-ylmethyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 570.51 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for oxolan-2-ylmethyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17339742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).