tert-butyl 8-[2-chloro-5-nitro-4-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]octanoate

C26H37ClN4O6S — CID 161085377

About tert-butyl 8-[2-chloro-5-nitro-4-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]octanoate

tert-butyl 8-[2-chloro-5-nitro-4-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]octanoate (PubChem CID 161085377) has the molecular formula C26H37ClN4O6S and a molecular weight of 569.12 g/mol. Its IUPAC name is tert-butyl 8-[2-chloro-5-nitro-4-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]octanoate.

Molecular Properties

• Compound Name: tert-butyl 8-[2-chloro-5-nitro-4-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]octanoate
• PubChem CID: 161085377
• Molecular Formula: C26H37ClN4O6S
• Molecular Weight: 569.12 g/mol
• Exact Mass: 568.21
• IUPAC Name: tert-butyl 8-[2-chloro-5-nitro-4-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]octanoate
• SMILES: CCC(CC)c1nnc(NC(=O)c2cc(Cl)c(OCCCCCCCC(=O)OC(C)(C)C)cc2[N+](=O)[O-])s1
• InChI: InChI=1S/C26H37ClN4O6S/c1-6-17(7-2)24-29-30-25(38-24)28-23(33)18-15-19(27)21(16-20(18)31(34)35)36-14-12-10-8-9-11-13-22(32)37-26(3,4)5/h15-17H,6-14H2,1-5H3,(H,28,30,33)
• InChIKey: UGLAEQJRTTVMAP-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 133.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.12
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[2-chloro-5-nitro-4-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]octanoate?

The IUPAC name of tert-butyl 8-[2-chloro-5-nitro-4-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]octanoate (CID 161085377) is tert-butyl 8-[2-chloro-5-nitro-4-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]octanoate.

What is the SMILES notation for tert-butyl 8-[2-chloro-5-nitro-4-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]octanoate?

The canonical SMILES for tert-butyl 8-[2-chloro-5-nitro-4-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]octanoate is CCC(CC)c1nnc(NC(=O)c2cc(Cl)c(OCCCCCCCC(=O)OC(C)(C)C)cc2[N+](=O)[O-])s1.

What is the InChIKey of tert-butyl 8-[2-chloro-5-nitro-4-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]octanoate?

The InChIKey is UGLAEQJRTTVMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN4O6S/c1-6-17(7-2)24-29-30-25(38-24)28-23(33)18-15-19(27)21(16-20(18)31(34)35)36-14-12-10-8-9-11-13-22(32)37-26(3,4)5/h15-17H,6-14H2,1-5H3,(H,28,30,33).

What are the key properties of tert-butyl 8-[2-chloro-5-nitro-4-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]octanoate?

tert-butyl 8-[2-chloro-5-nitro-4-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]octanoate has a molecular weight of 569.12 g/mol, XLogP of 7.32, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[2-chloro-5-nitro-4-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]octanoate is sourced from PubChem (CID 161085377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).