ethyl 5-[2-[cyclohexyl(2-methylpropyl)amino]-5-pentan-2-ylanilino]-1,3,4-thiadiazole-2-carboxylate

C26H40N4O2S — CID 153475925

About ethyl 5-[2-[cyclohexyl(2-methylpropyl)amino]-5-pentan-2-ylanilino]-1,3,4-thiadiazole-2-carboxylate

ethyl 5-[2-[cyclohexyl(2-methylpropyl)amino]-5-pentan-2-ylanilino]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 153475925) has the molecular formula C26H40N4O2S and a molecular weight of 472.70 g/mol. Its IUPAC name is ethyl 5-[2-[cyclohexyl(2-methylpropyl)amino]-5-pentan-2-ylanilino]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-[cyclohexyl(2-methylpropyl)amino]-5-pentan-2-ylanilino]-1,3,4-thiadiazole-2-carboxylate
• PubChem CID: 153475925
• Molecular Formula: C26H40N4O2S
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.29
• IUPAC Name: ethyl 5-[2-[cyclohexyl(2-methylpropyl)amino]-5-pentan-2-ylanilino]-1,3,4-thiadiazole-2-carboxylate
• SMILES: CCCC(C)c1ccc(N(CC(C)C)C2CCCCC2)c(Nc2nnc(C(=O)OCC)s2)c1
• InChI: InChI=1S/C26H40N4O2S/c1-6-11-19(5)20-14-15-23(30(17-18(3)4)21-12-9-8-10-13-21)22(16-20)27-26-29-28-24(33-26)25(31)32-7-2/h14-16,18-19,21H,6-13,17H2,1-5H3,(H,27,29)
• InChIKey: SHADLLTZZROMBQ-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.70
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[cyclohexyl(2-methylpropyl)amino]-5-pentan-2-ylanilino]-1,3,4-thiadiazole-2-carboxylate?

The IUPAC name of ethyl 5-[2-[cyclohexyl(2-methylpropyl)amino]-5-pentan-2-ylanilino]-1,3,4-thiadiazole-2-carboxylate (CID 153475925) is ethyl 5-[2-[cyclohexyl(2-methylpropyl)amino]-5-pentan-2-ylanilino]-1,3,4-thiadiazole-2-carboxylate.

What is the SMILES notation for ethyl 5-[2-[cyclohexyl(2-methylpropyl)amino]-5-pentan-2-ylanilino]-1,3,4-thiadiazole-2-carboxylate?

The canonical SMILES for ethyl 5-[2-[cyclohexyl(2-methylpropyl)amino]-5-pentan-2-ylanilino]-1,3,4-thiadiazole-2-carboxylate is CCCC(C)c1ccc(N(CC(C)C)C2CCCCC2)c(Nc2nnc(C(=O)OCC)s2)c1.

What is the InChIKey of ethyl 5-[2-[cyclohexyl(2-methylpropyl)amino]-5-pentan-2-ylanilino]-1,3,4-thiadiazole-2-carboxylate?

The InChIKey is SHADLLTZZROMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O2S/c1-6-11-19(5)20-14-15-23(30(17-18(3)4)21-12-9-8-10-13-21)22(16-20)27-26-29-28-24(33-26)25(31)32-7-2/h14-16,18-19,21H,6-13,17H2,1-5H3,(H,27,29).

What are the key properties of ethyl 5-[2-[cyclohexyl(2-methylpropyl)amino]-5-pentan-2-ylanilino]-1,3,4-thiadiazole-2-carboxylate?

ethyl 5-[2-[cyclohexyl(2-methylpropyl)amino]-5-pentan-2-ylanilino]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 472.70 g/mol, XLogP of 7.16, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[cyclohexyl(2-methylpropyl)amino]-5-pentan-2-ylanilino]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 153475925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).