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

C35H48N2O3S — CID 57141578

IUPAC2-[4-[(1S)-1-octoxycyclopent-2-en-1-yl]oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole
SMILESCCCCCCCCOc1ccc(-c2nnc(-c3ccc(O[C@]4(OCCCCCCCC)C=CCC4)cc3)s2)cc1
InChIInChI=1S/C35H48N2O3S/c1-3-5-7-9-11-15-27-38-31-21-17-29(18-22-31)33-36-37-34(41-33)30-19-23-32(24-20-30)40-35(25-13-14-26-35)39-28-16-12-10-8-6-4-2/h13,17-25H,3-12,14-16,26-28H2,1-2H3/t35-/m1/s1
InChIKeyMGZUILYTKSICCH-PGUFJCEWSA-N
MW576.85 g/mol
LogP10.41
Rot. Bonds20

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

2-[4-[(1S)-1-octoxycyclopent-2-en-1-yl]oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole (PubChem CID 57141578) has the molecular formula C35H48N2O3S and a molecular weight of 576.85 g/mol. Its IUPAC name is 2-[4-[(1S)-1-octoxycyclopent-2-en-1-yl]oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-[(1S)-1-octoxycyclopent-2-en-1-yl]oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole
PubChem CID57141578
Molecular FormulaC35H48N2O3S
Molecular Weight576.85 g/mol
Exact Mass576.34
IUPAC Name2-[4-[(1S)-1-octoxycyclopent-2-en-1-yl]oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole
SMILESCCCCCCCCOc1ccc(-c2nnc(-c3ccc(O[C@]4(OCCCCCCCC)C=CCC4)cc3)s2)cc1
InChIInChI=1S/C35H48N2O3S/c1-3-5-7-9-11-15-27-38-31-21-17-29(18-22-31)33-36-37-34(41-33)30-19-23-32(24-20-30)40-35(25-13-14-26-35)39-28-16-12-10-8-6-4-2/h13,17-25H,3-12,14-16,26-28H2,1-2H3/t35-/m1/s1
InChIKeyMGZUILYTKSICCH-PGUFJCEWSA-N
XLogP10.41
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.85
LogP ≤ 510.41
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-(1-butoxycyclopent-2-en-1-yl)oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole
CID 19431188
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-[(1S)-1-octoxycyclopent-2-en-1-yl]oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[4-[(1S)-1-octoxycyclopent-2-en-1-yl]oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole (CID 57141578) is 2-[4-[(1S)-1-octoxycyclopent-2-en-1-yl]oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-[(1S)-1-octoxycyclopent-2-en-1-yl]oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-[(1S)-1-octoxycyclopent-2-en-1-yl]oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole is CCCCCCCCOc1ccc(-c2nnc(-c3ccc(O[C@]4(OCCCCCCCC)C=CCC4)cc3)s2)cc1.
What is the InChIKey of 2-[4-[(1S)-1-octoxycyclopent-2-en-1-yl]oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole?
The InChIKey is MGZUILYTKSICCH-PGUFJCEWSA-N. The full InChI is InChI=1S/C35H48N2O3S/c1-3-5-7-9-11-15-27-38-31-21-17-29(18-22-31)33-36-37-34(41-33)30-19-23-32(24-20-30)40-35(25-13-14-26-35)39-28-16-12-10-8-6-4-2/h13,17-25H,3-12,14-16,26-28H2,1-2H3/t35-/m1/s1.
What are the key properties of 2-[4-[(1S)-1-octoxycyclopent-2-en-1-yl]oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole?
2-[4-[(1S)-1-octoxycyclopent-2-en-1-yl]oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole has a molecular weight of 576.85 g/mol, XLogP of 10.41, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-octoxycyclopent-2-en-1-yl]oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 57141578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).