2-(4-ethoxyphenyl)-5-[3-(2-pentylcyclohexyl)propoxy]-1,3,4-thiadiazole

C24H36N2O2S — CID 57018319

IUPAC2-(4-ethoxyphenyl)-5-[3-(2-pentylcyclohexyl)propoxy]-1,3,4-thiadiazole
SMILESCCCCCC1CCCCC1CCCOc1nnc(-c2ccc(OCC)cc2)s1
InChIInChI=1S/C24H36N2O2S/c1-3-5-6-10-19-11-7-8-12-20(19)13-9-18-28-24-26-25-23(29-24)21-14-16-22(17-15-21)27-4-2/h14-17,19-20H,3-13,18H2,1-2H3
InChIKeyKFHNVUSWPPWOTI-UHFFFAOYSA-N
MW416.63 g/mol
LogP7.15
Rot. Bonds12

About 2-(4-ethoxyphenyl)-5-[3-(2-pentylcyclohexyl)propoxy]-1,3,4-thiadiazole

2-(4-ethoxyphenyl)-5-[3-(2-pentylcyclohexyl)propoxy]-1,3,4-thiadiazole (PubChem CID 57018319) has the molecular formula C24H36N2O2S and a molecular weight of 416.63 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-5-[3-(2-pentylcyclohexyl)propoxy]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-5-[3-(2-pentylcyclohexyl)propoxy]-1,3,4-thiadiazole
PubChem CID57018319
Molecular FormulaC24H36N2O2S
Molecular Weight416.63 g/mol
Exact Mass416.25
IUPAC Name2-(4-ethoxyphenyl)-5-[3-(2-pentylcyclohexyl)propoxy]-1,3,4-thiadiazole
SMILESCCCCCC1CCCCC1CCCOc1nnc(-c2ccc(OCC)cc2)s1
InChIInChI=1S/C24H36N2O2S/c1-3-5-6-10-19-11-7-8-12-20(19)13-9-18-28-24-26-25-23(29-24)21-14-16-22(17-15-21)27-4-2/h14-17,19-20H,3-13,18H2,1-2H3
InChIKeyKFHNVUSWPPWOTI-UHFFFAOYSA-N
XLogP7.15
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.63
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-decyl-5-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]-1,3,4-thiadiazole
CID 67829710
1-[3-(2-pentylcyclohexyl)propoxy]-4-propoxybenzene
CID 57258842
1-ethoxy-4-[3-(2-propylcyclohexyl)propoxy]benzene
CID 57301084
2-pentyl-5-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3,4-thiadiazole
CID 19739061
1-[3-(2-pentylcyclohexyl)propoxy]-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene
CID 57027738
5-ethyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 57109759
1-fluoro-4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzene
CID 57204959
2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine
CID 57153307
2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-hexylpyrimidine
CID 57321967
2-[4-[3-(2-decylcyclohexyl)propoxy]phenyl]-5-hexylpyrimidine
CID 57165509
5-butyl-2-[4-[3-(2-nonylcyclohexyl)propoxy]phenyl]pyrimidine
CID 57307453
2-[4-[3-(2-hexylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 57278648

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-5-[3-(2-pentylcyclohexyl)propoxy]-1,3,4-thiadiazole?
The IUPAC name of 2-(4-ethoxyphenyl)-5-[3-(2-pentylcyclohexyl)propoxy]-1,3,4-thiadiazole (CID 57018319) is 2-(4-ethoxyphenyl)-5-[3-(2-pentylcyclohexyl)propoxy]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-ethoxyphenyl)-5-[3-(2-pentylcyclohexyl)propoxy]-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-ethoxyphenyl)-5-[3-(2-pentylcyclohexyl)propoxy]-1,3,4-thiadiazole is CCCCCC1CCCCC1CCCOc1nnc(-c2ccc(OCC)cc2)s1.
What is the InChIKey of 2-(4-ethoxyphenyl)-5-[3-(2-pentylcyclohexyl)propoxy]-1,3,4-thiadiazole?
The InChIKey is KFHNVUSWPPWOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O2S/c1-3-5-6-10-19-11-7-8-12-20(19)13-9-18-28-24-26-25-23(29-24)21-14-16-22(17-15-21)27-4-2/h14-17,19-20H,3-13,18H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenyl)-5-[3-(2-pentylcyclohexyl)propoxy]-1,3,4-thiadiazole?
2-(4-ethoxyphenyl)-5-[3-(2-pentylcyclohexyl)propoxy]-1,3,4-thiadiazole has a molecular weight of 416.63 g/mol, XLogP of 7.15, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-5-[3-(2-pentylcyclohexyl)propoxy]-1,3,4-thiadiazole is sourced from PubChem (CID 57018319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).