2-[4-(4-hept-2-enoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole

C26H32N2OS — CID 54061444

IUPAC2-[4-(4-hept-2-enoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole
SMILESCCCCC=CCOc1ccc(-c2ccc(-c3nnc(CCCCC)s3)cc2)cc1
InChIInChI=1S/C26H32N2OS/c1-3-5-7-8-10-20-29-24-18-16-22(17-19-24)21-12-14-23(15-13-21)26-28-27-25(30-26)11-9-6-4-2/h8,10,12-19H,3-7,9,11,20H2,1-2H3
InChIKeyLZZUWDQQZWVJQK-UHFFFAOYSA-N
MW420.62 g/mol
LogP7.73
Rot. Bonds12

About 2-[4-(4-hept-2-enoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole

2-[4-(4-hept-2-enoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole (PubChem CID 54061444) has the molecular formula C26H32N2OS and a molecular weight of 420.62 g/mol. Its IUPAC name is 2-[4-(4-hept-2-enoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-(4-hept-2-enoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole
PubChem CID54061444
Molecular FormulaC26H32N2OS
Molecular Weight420.62 g/mol
Exact Mass420.22
IUPAC Name2-[4-(4-hept-2-enoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole
SMILESCCCCC=CCOc1ccc(-c2ccc(-c3nnc(CCCCC)s3)cc2)cc1
InChIInChI=1S/C26H32N2OS/c1-3-5-7-8-10-20-29-24-18-16-22(17-19-24)21-12-14-23(15-13-21)26-28-27-25(30-26)11-9-6-4-2/h8,10,12-19H,3-7,9,11,20H2,1-2H3
InChIKeyLZZUWDQQZWVJQK-UHFFFAOYSA-N
XLogP7.73
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-hex-2-enoxy]phenyl]-5-propyl-1,3,4-thiadiazole
CID 23432245
2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole
CID 14418890
2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole
CID 18997761
2-(4-decoxyphenyl)-5-pentyl-1,3,4-thiadiazole
CID 18997783
2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole
CID 56978549
2-ethyl-5-[4-[(E)-pent-2-enoxy]phenyl]-1,3,4-thiadiazole
CID 23432090
2,5-bis[4-[(E)-hept-2-enoxy]phenyl]-1,3-thiazole
CID 23432308
2-butyl-5-(4-ethylphenyl)-1,3,4-thiadiazole
CID 19880000
2-pentyl-5-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3,4-thiadiazole
CID 19739061
[4-[4-(5-pentyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-but-2-enoate
CID 23432310
2-decyl-5-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]-1,3,4-thiadiazole
CID 67829710
2-[4-(5-heptylpyrimidin-2-yl)phenyl]-5-hexyl-1,3,4-thiadiazole
CID 19979815

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hept-2-enoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole?
The IUPAC name of 2-[4-(4-hept-2-enoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole (CID 54061444) is 2-[4-(4-hept-2-enoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-(4-hept-2-enoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-(4-hept-2-enoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole is CCCCC=CCOc1ccc(-c2ccc(-c3nnc(CCCCC)s3)cc2)cc1.
What is the InChIKey of 2-[4-(4-hept-2-enoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole?
The InChIKey is LZZUWDQQZWVJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2OS/c1-3-5-7-8-10-20-29-24-18-16-22(17-19-24)21-12-14-23(15-13-21)26-28-27-25(30-26)11-9-6-4-2/h8,10,12-19H,3-7,9,11,20H2,1-2H3.
What are the key properties of 2-[4-(4-hept-2-enoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole?
2-[4-(4-hept-2-enoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole has a molecular weight of 420.62 g/mol, XLogP of 7.73, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hept-2-enoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole is sourced from PubChem (CID 54061444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).