benzyl N-[1-[4-[5-(benzylcarbamoyl)-1,3,4-thiadiazol-2-yl]butyl]-2-oxopyrimidin-4-yl]carbamate

C26H26N6O4S — CID 118622598

About benzyl N-[1-[4-[5-(benzylcarbamoyl)-1,3,4-thiadiazol-2-yl]butyl]-2-oxopyrimidin-4-yl]carbamate

benzyl N-[1-[4-[5-(benzylcarbamoyl)-1,3,4-thiadiazol-2-yl]butyl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 118622598) has the molecular formula C26H26N6O4S and a molecular weight of 518.60 g/mol. Its IUPAC name is benzyl N-[1-[4-[5-(benzylcarbamoyl)-1,3,4-thiadiazol-2-yl]butyl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[4-[5-(benzylcarbamoyl)-1,3,4-thiadiazol-2-yl]butyl]-2-oxopyrimidin-4-yl]carbamate
• PubChem CID: 118622598
• Molecular Formula: C26H26N6O4S
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.17
• IUPAC Name: benzyl N-[1-[4-[5-(benzylcarbamoyl)-1,3,4-thiadiazol-2-yl]butyl]-2-oxopyrimidin-4-yl]carbamate
• SMILES: O=C(Nc1ccn(CCCCc2nnc(C(=O)NCc3ccccc3)s2)c(=O)n1)OCc1ccccc1
• InChI: InChI=1S/C26H26N6O4S/c33-23(27-17-19-9-3-1-4-10-19)24-31-30-22(37-24)13-7-8-15-32-16-14-21(28-25(32)34)29-26(35)36-18-20-11-5-2-6-12-20/h1-6,9-12,14,16H,7-8,13,15,17-18H2,(H,27,33)(H,28,29,34,35)
• InChIKey: HBIRIZKFDVKAGI-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 128.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[4-[5-(benzylcarbamoyl)-1,3,4-thiadiazol-2-yl]butyl]-2-oxopyrimidin-4-yl]carbamate?

The IUPAC name of benzyl N-[1-[4-[5-(benzylcarbamoyl)-1,3,4-thiadiazol-2-yl]butyl]-2-oxopyrimidin-4-yl]carbamate (CID 118622598) is benzyl N-[1-[4-[5-(benzylcarbamoyl)-1,3,4-thiadiazol-2-yl]butyl]-2-oxopyrimidin-4-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[4-[5-(benzylcarbamoyl)-1,3,4-thiadiazol-2-yl]butyl]-2-oxopyrimidin-4-yl]carbamate?

The canonical SMILES for benzyl N-[1-[4-[5-(benzylcarbamoyl)-1,3,4-thiadiazol-2-yl]butyl]-2-oxopyrimidin-4-yl]carbamate is O=C(Nc1ccn(CCCCc2nnc(C(=O)NCc3ccccc3)s2)c(=O)n1)OCc1ccccc1.

What is the InChIKey of benzyl N-[1-[4-[5-(benzylcarbamoyl)-1,3,4-thiadiazol-2-yl]butyl]-2-oxopyrimidin-4-yl]carbamate?

The InChIKey is HBIRIZKFDVKAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O4S/c33-23(27-17-19-9-3-1-4-10-19)24-31-30-22(37-24)13-7-8-15-32-16-14-21(28-25(32)34)29-26(35)36-18-20-11-5-2-6-12-20/h1-6,9-12,14,16H,7-8,13,15,17-18H2,(H,27,33)(H,28,29,34,35).

What are the key properties of benzyl N-[1-[4-[5-(benzylcarbamoyl)-1,3,4-thiadiazol-2-yl]butyl]-2-oxopyrimidin-4-yl]carbamate?

benzyl N-[1-[4-[5-(benzylcarbamoyl)-1,3,4-thiadiazol-2-yl]butyl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 518.60 g/mol, XLogP of 3.80, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[4-[5-(benzylcarbamoyl)-1,3,4-thiadiazol-2-yl]butyl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 118622598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).