benzyl N-[5-[5-[3-oxo-3-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]carbamate

C28H27N7O5S — CID 91461658

About benzyl N-[5-[5-[3-oxo-3-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]carbamate

benzyl N-[5-[5-[3-oxo-3-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]carbamate (PubChem CID 91461658) has the molecular formula C28H27N7O5S and a molecular weight of 573.64 g/mol. Its IUPAC name is benzyl N-[5-[5-[3-oxo-3-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[5-[5-[3-oxo-3-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]carbamate
• PubChem CID: 91461658
• Molecular Formula: C28H27N7O5S
• Molecular Weight: 573.64 g/mol
• Exact Mass: 573.18
• IUPAC Name: benzyl N-[5-[5-[3-oxo-3-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]carbamate
• SMILES: O=C(CCc1nc(-c2ccc(NC(=O)OCc3ccccc3)s2)no1)NCCCNC1=C2C=CC=CC2C(=O)N=N1
• InChI: InChI=1S/C28H27N7O5S/c36-22(29-15-6-16-30-25-19-9-4-5-10-20(19)27(37)34-33-25)12-13-23-31-26(35-40-23)21-11-14-24(41-21)32-28(38)39-17-18-7-2-1-3-8-18/h1-5,7-11,14,20,30H,6,12-13,15-17H2,(H,29,36)(H,32,38)
• InChIKey: HQDCGCYEFGUHRB-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 160.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.64
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[5-[3-oxo-3-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]carbamate?

The IUPAC name of benzyl N-[5-[5-[3-oxo-3-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]carbamate (CID 91461658) is benzyl N-[5-[5-[3-oxo-3-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]carbamate.

What is the SMILES notation for benzyl N-[5-[5-[3-oxo-3-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]carbamate?

The canonical SMILES for benzyl N-[5-[5-[3-oxo-3-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]carbamate is O=C(CCc1nc(-c2ccc(NC(=O)OCc3ccccc3)s2)no1)NCCCNC1=C2C=CC=CC2C(=O)N=N1.

What is the InChIKey of benzyl N-[5-[5-[3-oxo-3-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]carbamate?

The InChIKey is HQDCGCYEFGUHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O5S/c36-22(29-15-6-16-30-25-19-9-4-5-10-20(19)27(37)34-33-25)12-13-23-31-26(35-40-23)21-11-14-24(41-21)32-28(38)39-17-18-7-2-1-3-8-18/h1-5,7-11,14,20,30H,6,12-13,15-17H2,(H,29,36)(H,32,38).

What are the key properties of benzyl N-[5-[5-[3-oxo-3-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]carbamate?

benzyl N-[5-[5-[3-oxo-3-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]carbamate has a molecular weight of 573.64 g/mol, XLogP of 4.52, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[5-[5-[3-oxo-3-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]carbamate is sourced from PubChem (CID 91461658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).