2-(4-butylcyclohexyl)-5-(4-heptylcyclohexyl)-1,3,4-thiadiazole

C25H44N2S — CID 15597085

IUPAC2-(4-butylcyclohexyl)-5-(4-heptylcyclohexyl)-1,3,4-thiadiazole
SMILESCCCCCCCC1CCC(c2nnc(C3CCC(CCCC)CC3)s2)CC1
InChIInChI=1S/C25H44N2S/c1-3-5-7-8-9-11-21-14-18-23(19-15-21)25-27-26-24(28-25)22-16-12-20(13-17-22)10-6-4-2/h20-23H,3-19H2,1-2H3
InChIKeyZAPXYRNJDDXYBJ-UHFFFAOYSA-N
MW404.71 g/mol
LogP8.64
Rot. Bonds11

About 2-(4-butylcyclohexyl)-5-(4-heptylcyclohexyl)-1,3,4-thiadiazole

2-(4-butylcyclohexyl)-5-(4-heptylcyclohexyl)-1,3,4-thiadiazole (PubChem CID 15597085) has the molecular formula C25H44N2S and a molecular weight of 404.71 g/mol. Its IUPAC name is 2-(4-butylcyclohexyl)-5-(4-heptylcyclohexyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-butylcyclohexyl)-5-(4-heptylcyclohexyl)-1,3,4-thiadiazole
PubChem CID15597085
Molecular FormulaC25H44N2S
Molecular Weight404.71 g/mol
Exact Mass404.32
IUPAC Name2-(4-butylcyclohexyl)-5-(4-heptylcyclohexyl)-1,3,4-thiadiazole
SMILESCCCCCCCC1CCC(c2nnc(C3CCC(CCCC)CC3)s2)CC1
InChIInChI=1S/C25H44N2S/c1-3-5-7-8-9-11-21-14-18-23(19-15-21)25-27-26-24(28-25)22-16-12-20(13-17-22)10-6-4-2/h20-23H,3-19H2,1-2H3
InChIKeyZAPXYRNJDDXYBJ-UHFFFAOYSA-N
XLogP8.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.71
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butylcyclohexyl)-5-(4-heptylcyclohexyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(4-butylcyclohexyl)-5-(4-heptylcyclohexyl)-1,3,4-thiadiazole (CID 15597085) is 2-(4-butylcyclohexyl)-5-(4-heptylcyclohexyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-butylcyclohexyl)-5-(4-heptylcyclohexyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-butylcyclohexyl)-5-(4-heptylcyclohexyl)-1,3,4-thiadiazole is CCCCCCCC1CCC(c2nnc(C3CCC(CCCC)CC3)s2)CC1.
What is the InChIKey of 2-(4-butylcyclohexyl)-5-(4-heptylcyclohexyl)-1,3,4-thiadiazole?
The InChIKey is ZAPXYRNJDDXYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2S/c1-3-5-7-8-9-11-21-14-18-23(19-15-21)25-27-26-24(28-25)22-16-12-20(13-17-22)10-6-4-2/h20-23H,3-19H2,1-2H3.
What are the key properties of 2-(4-butylcyclohexyl)-5-(4-heptylcyclohexyl)-1,3,4-thiadiazole?
2-(4-butylcyclohexyl)-5-(4-heptylcyclohexyl)-1,3,4-thiadiazole has a molecular weight of 404.71 g/mol, XLogP of 8.64, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylcyclohexyl)-5-(4-heptylcyclohexyl)-1,3,4-thiadiazole is sourced from PubChem (CID 15597085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).