2-[4-(1-butoxycyclopent-2-en-1-yl)oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole

C31H40N2O3S — CID 19431188

IUPAC2-[4-(1-butoxycyclopent-2-en-1-yl)oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole
SMILESCCCCCCCCOc1ccc(-c2nnc(-c3ccc(OC4(OCCCC)C=CCC4)cc3)s2)cc1
InChIInChI=1S/C31H40N2O3S/c1-3-5-7-8-9-12-23-34-27-17-13-25(14-18-27)29-32-33-30(37-29)26-15-19-28(20-16-26)36-31(21-10-11-22-31)35-24-6-4-2/h10,13-21H,3-9,11-12,22-24H2,1-2H3
InChIKeyJWLQVNYGNVYSGX-UHFFFAOYSA-N
MW520.74 g/mol
LogP8.85
Rot. Bonds16

About 2-[4-(1-butoxycyclopent-2-en-1-yl)oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole

2-[4-(1-butoxycyclopent-2-en-1-yl)oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole (PubChem CID 19431188) has the molecular formula C31H40N2O3S and a molecular weight of 520.74 g/mol. Its IUPAC name is 2-[4-(1-butoxycyclopent-2-en-1-yl)oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-(1-butoxycyclopent-2-en-1-yl)oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole
PubChem CID19431188
Molecular FormulaC31H40N2O3S
Molecular Weight520.74 g/mol
Exact Mass520.28
IUPAC Name2-[4-(1-butoxycyclopent-2-en-1-yl)oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole
SMILESCCCCCCCCOc1ccc(-c2nnc(-c3ccc(OC4(OCCCC)C=CCC4)cc3)s2)cc1
InChIInChI=1S/C31H40N2O3S/c1-3-5-7-8-9-12-23-34-27-17-13-25(14-18-27)29-32-33-30(37-29)26-15-19-28(20-16-26)36-31(21-10-11-22-31)35-24-6-4-2/h10,13-21H,3-9,11-12,22-24H2,1-2H3
InChIKeyJWLQVNYGNVYSGX-UHFFFAOYSA-N
XLogP8.85
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.74
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(1S)-1-octoxycyclopent-2-en-1-yl]oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole
CID 57141578
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
methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 21182349
2-(4-bromo-2-methylphenyl)-5-(4-heptoxyphenyl)-1,3,4-thiadiazole
CID 145099219
2-(4-decoxyphenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole
CID 59928886
(4-decoxyphenyl)-[5-(4-nonoxyphenyl)-1,3,4-thiadiazol-2-yl]diazene
CID 102093355
butyl 5-(4-octoxyphenyl)-1,3,4-thiadiazole-2-carboxylate
CID 102382417
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-butoxycyclopent-2-en-1-yl)oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[4-(1-butoxycyclopent-2-en-1-yl)oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole (CID 19431188) is 2-[4-(1-butoxycyclopent-2-en-1-yl)oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-(1-butoxycyclopent-2-en-1-yl)oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-(1-butoxycyclopent-2-en-1-yl)oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole is CCCCCCCCOc1ccc(-c2nnc(-c3ccc(OC4(OCCCC)C=CCC4)cc3)s2)cc1.
What is the InChIKey of 2-[4-(1-butoxycyclopent-2-en-1-yl)oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole?
The InChIKey is JWLQVNYGNVYSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O3S/c1-3-5-7-8-9-12-23-34-27-17-13-25(14-18-27)29-32-33-30(37-29)26-15-19-28(20-16-26)36-31(21-10-11-22-31)35-24-6-4-2/h10,13-21H,3-9,11-12,22-24H2,1-2H3.
What are the key properties of 2-[4-(1-butoxycyclopent-2-en-1-yl)oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole?
2-[4-(1-butoxycyclopent-2-en-1-yl)oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole has a molecular weight of 520.74 g/mol, XLogP of 8.85, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-butoxycyclopent-2-en-1-yl)oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 19431188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).