2-octyl-5-[2-(4-pentylcyclohexyl)-4-propoxyphenyl]-1,3,4-thiadiazole

C30H48N2OS — CID 57280175

IUPAC2-octyl-5-[2-(4-pentylcyclohexyl)-4-propoxyphenyl]-1,3,4-thiadiazole
SMILESCCCCCCCCc1nnc(-c2ccc(OCCC)cc2C2CCC(CCCCC)CC2)s1
InChIInChI=1S/C30H48N2OS/c1-4-7-9-10-11-13-15-29-31-32-30(34-29)27-21-20-26(33-22-6-3)23-28(27)25-18-16-24(17-19-25)14-12-8-5-2/h20-21,23-25H,4-19,22H2,1-3H3
InChIKeyXPBNUXQEYMNTTD-UHFFFAOYSA-N
MW484.79 g/mol
LogP9.75
Rot. Bonds16

About 2-octyl-5-[2-(4-pentylcyclohexyl)-4-propoxyphenyl]-1,3,4-thiadiazole

2-octyl-5-[2-(4-pentylcyclohexyl)-4-propoxyphenyl]-1,3,4-thiadiazole (PubChem CID 57280175) has the molecular formula C30H48N2OS and a molecular weight of 484.79 g/mol. Its IUPAC name is 2-octyl-5-[2-(4-pentylcyclohexyl)-4-propoxyphenyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-octyl-5-[2-(4-pentylcyclohexyl)-4-propoxyphenyl]-1,3,4-thiadiazole
PubChem CID57280175
Molecular FormulaC30H48N2OS
Molecular Weight484.79 g/mol
Exact Mass484.35
IUPAC Name2-octyl-5-[2-(4-pentylcyclohexyl)-4-propoxyphenyl]-1,3,4-thiadiazole
SMILESCCCCCCCCc1nnc(-c2ccc(OCCC)cc2C2CCC(CCCCC)CC2)s1
InChIInChI=1S/C30H48N2OS/c1-4-7-9-10-11-13-15-29-31-32-30(34-29)27-21-20-26(33-22-6-3)23-28(27)25-18-16-24(17-19-25)14-12-8-5-2/h20-21,23-25H,4-19,22H2,1-3H3
InChIKeyXPBNUXQEYMNTTD-UHFFFAOYSA-N
XLogP9.75
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.79
LogP ≤ 59.75
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-pentyl-5-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3,4-thiadiazole
CID 19739061
5-butyl-2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-1,3-dioxane
CID 57067189
2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-5-propyl-1,3-dioxane
CID 57159150
2-decyl-5-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]-1,3,4-thiadiazole
CID 67829710
2-methyl-4-octoxy-1-(4-pentylcyclohexyl)benzene
CID 19008042
2-(4-decoxyphenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole
CID 59928886
2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole
CID 56978549
2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole
CID 18997761
2-(4-decoxyphenyl)-5-pentyl-1,3,4-thiadiazole
CID 18997783
2-(4-pentylcyclohexyl)-6-propoxynaphthalene
CID 20500089
2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole
CID 14418890
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947

Frequently Asked Questions

What is the IUPAC name of 2-octyl-5-[2-(4-pentylcyclohexyl)-4-propoxyphenyl]-1,3,4-thiadiazole?
The IUPAC name of 2-octyl-5-[2-(4-pentylcyclohexyl)-4-propoxyphenyl]-1,3,4-thiadiazole (CID 57280175) is 2-octyl-5-[2-(4-pentylcyclohexyl)-4-propoxyphenyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-octyl-5-[2-(4-pentylcyclohexyl)-4-propoxyphenyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-octyl-5-[2-(4-pentylcyclohexyl)-4-propoxyphenyl]-1,3,4-thiadiazole is CCCCCCCCc1nnc(-c2ccc(OCCC)cc2C2CCC(CCCCC)CC2)s1.
What is the InChIKey of 2-octyl-5-[2-(4-pentylcyclohexyl)-4-propoxyphenyl]-1,3,4-thiadiazole?
The InChIKey is XPBNUXQEYMNTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N2OS/c1-4-7-9-10-11-13-15-29-31-32-30(34-29)27-21-20-26(33-22-6-3)23-28(27)25-18-16-24(17-19-25)14-12-8-5-2/h20-21,23-25H,4-19,22H2,1-3H3.
What are the key properties of 2-octyl-5-[2-(4-pentylcyclohexyl)-4-propoxyphenyl]-1,3,4-thiadiazole?
2-octyl-5-[2-(4-pentylcyclohexyl)-4-propoxyphenyl]-1,3,4-thiadiazole has a molecular weight of 484.79 g/mol, XLogP of 9.75, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-5-[2-(4-pentylcyclohexyl)-4-propoxyphenyl]-1,3,4-thiadiazole is sourced from PubChem (CID 57280175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).