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

C27H42N2OS — CID 19739061

IUPAC2-pentyl-5-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3,4-thiadiazole
SMILESCCCCCc1nnc(-c2ccc(OCCCC3CCC(CCCCC)CC3)cc2)s1
InChIInChI=1S/C27H42N2OS/c1-3-5-7-10-22-13-15-23(16-14-22)11-9-21-30-25-19-17-24(18-20-25)27-29-28-26(31-27)12-8-6-4-2/h17-20,22-23H,3-16,21H2,1-2H3
InChIKeyLEUUYXQRRJNYPZ-UHFFFAOYSA-N
MW442.71 g/mol
LogP8.48
Rot. Bonds14

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

2-pentyl-5-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3,4-thiadiazole (PubChem CID 19739061) has the molecular formula C27H42N2OS and a molecular weight of 442.71 g/mol. Its IUPAC name is 2-pentyl-5-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-pentyl-5-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3,4-thiadiazole
PubChem CID19739061
Molecular FormulaC27H42N2OS
Molecular Weight442.71 g/mol
Exact Mass442.30
IUPAC Name2-pentyl-5-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3,4-thiadiazole
SMILESCCCCCc1nnc(-c2ccc(OCCCC3CCC(CCCCC)CC3)cc2)s1
InChIInChI=1S/C27H42N2OS/c1-3-5-7-10-22-13-15-23(16-14-22)11-9-21-30-25-19-17-24(18-20-25)27-29-28-26(31-27)12-8-6-4-2/h17-20,22-23H,3-16,21H2,1-2H3
InChIKeyLEUUYXQRRJNYPZ-UHFFFAOYSA-N
XLogP8.48
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.71
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
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-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole
CID 14418890
2-(4-decoxyphenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole
CID 59928886
2-octyl-5-[2-(4-pentylcyclohexyl)-4-propoxyphenyl]-1,3,4-thiadiazole
CID 57280175
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
5-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine
CID 19739185
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-5-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3,4-thiadiazole?
The IUPAC name of 2-pentyl-5-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3,4-thiadiazole (CID 19739061) is 2-pentyl-5-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-pentyl-5-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-pentyl-5-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3,4-thiadiazole is CCCCCc1nnc(-c2ccc(OCCCC3CCC(CCCCC)CC3)cc2)s1.
What is the InChIKey of 2-pentyl-5-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3,4-thiadiazole?
The InChIKey is LEUUYXQRRJNYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2OS/c1-3-5-7-10-22-13-15-23(16-14-22)11-9-21-30-25-19-17-24(18-20-25)27-29-28-26(31-27)12-8-6-4-2/h17-20,22-23H,3-16,21H2,1-2H3.
What are the key properties of 2-pentyl-5-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3,4-thiadiazole?
2-pentyl-5-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3,4-thiadiazole has a molecular weight of 442.71 g/mol, XLogP of 8.48, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-5-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3,4-thiadiazole is sourced from PubChem (CID 19739061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).