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

C24H34BrN3O5S — CID 17073605

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

pentyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17073605) has the molecular formula C24H34BrN3O5S and a molecular weight of 556.52 g/mol. Its IUPAC name is pentyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

• Compound Name: pentyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
• PubChem CID: 17073605
• Molecular Formula: C24H34BrN3O5S
• Molecular Weight: 556.52 g/mol
• Exact Mass: 555.14
• IUPAC Name: pentyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
• SMILES: CCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(OCCC(C)C)c(Br)c1
• InChI: InChI=1S/C24H34BrN3O5S/c1-4-5-6-12-33-21(29)15-19-23(31)26-10-11-28(19)24(34)27-22(30)17-7-8-20(18(25)14-17)32-13-9-16(2)3/h7-8,14,16,19H,4-6,9-13,15H2,1-3H3,(H,26,31)(H,27,30,34)
• InChIKey: YPFKJBSSLZCRFC-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.52
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of pentyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 17073605) is pentyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.

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

The canonical SMILES for pentyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(OCCC(C)C)c(Br)c1.

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

The InChIKey is YPFKJBSSLZCRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BrN3O5S/c1-4-5-6-12-33-21(29)15-19-23(31)26-10-11-28(19)24(34)27-22(30)17-7-8-20(18(25)14-17)32-13-9-16(2)3/h7-8,14,16,19H,4-6,9-13,15H2,1-3H3,(H,26,31)(H,27,30,34).

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

pentyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 556.52 g/mol, XLogP of 3.81, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17073605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).