[6-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]naphthalen-2-yl]methanediol

C26H28N2O4S — CID 20655231

IUPAC[6-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]naphthalen-2-yl]methanediol
SMILESCOCCCCCCOc1ccc(-c2nnc(-c3ccc4cc(C(O)O)ccc4c3)s2)cc1
InChIInChI=1S/C26H28N2O4S/c1-31-14-4-2-3-5-15-32-23-12-10-18(11-13-23)24-27-28-25(33-24)21-8-6-20-17-22(26(29)30)9-7-19(20)16-21/h6-13,16-17,26,29-30H,2-5,14-15H2,1H3
InChIKeyLVXGQVIWIGFLEN-UHFFFAOYSA-N
MW464.59 g/mol
LogP5.59
Rot. Bonds11

About [6-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]naphthalen-2-yl]methanediol

[6-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]naphthalen-2-yl]methanediol (PubChem CID 20655231) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is [6-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]naphthalen-2-yl]methanediol.

Molecular Properties

Compound Name[6-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]naphthalen-2-yl]methanediol
PubChem CID20655231
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name[6-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]naphthalen-2-yl]methanediol
SMILESCOCCCCCCOc1ccc(-c2nnc(-c3ccc4cc(C(O)O)ccc4c3)s2)cc1
InChIInChI=1S/C26H28N2O4S/c1-31-14-4-2-3-5-15-32-23-12-10-18(11-13-23)24-27-28-25(33-24)21-8-6-20-17-22(26(29)30)9-7-19(20)16-21/h6-13,16-17,26,29-30H,2-5,14-15H2,1H3
InChIKeyLVXGQVIWIGFLEN-UHFFFAOYSA-N
XLogP5.59
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-5-[4-(methylperoxymethyl)phenyl]-1,3,4-thiadiazole
CID 20655135
4-[5-(6-hexoxynaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol
CID 136901999
methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 21182349
[5-[4-(2-methoxyethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methanamine
CID 98017803
1-(6-methoxyhexoxy)-4-methylbenzene
CID 71108625
2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole
CID 18997761
2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole
CID 56978549
2-(4-decoxyphenyl)-5-pentyl-1,3,4-thiadiazole
CID 18997783
2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole
CID 14418890
1-[4-(4-methoxybutoxy)phenyl]propan-2-ol
CID 104648035
2-(4-bromo-2-methylphenyl)-5-(4-heptoxyphenyl)-1,3,4-thiadiazole
CID 145099219
butyl 5-(4-octoxyphenyl)-1,3,4-thiadiazole-2-carboxylate
CID 102382417

Frequently Asked Questions

What is the IUPAC name of [6-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]naphthalen-2-yl]methanediol?
The IUPAC name of [6-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]naphthalen-2-yl]methanediol (CID 20655231) is [6-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]naphthalen-2-yl]methanediol.
What is the SMILES notation for [6-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]naphthalen-2-yl]methanediol?
The canonical SMILES for [6-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]naphthalen-2-yl]methanediol is COCCCCCCOc1ccc(-c2nnc(-c3ccc4cc(C(O)O)ccc4c3)s2)cc1.
What is the InChIKey of [6-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]naphthalen-2-yl]methanediol?
The InChIKey is LVXGQVIWIGFLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-31-14-4-2-3-5-15-32-23-12-10-18(11-13-23)24-27-28-25(33-24)21-8-6-20-17-22(26(29)30)9-7-19(20)16-21/h6-13,16-17,26,29-30H,2-5,14-15H2,1H3.
What are the key properties of [6-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]naphthalen-2-yl]methanediol?
[6-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]naphthalen-2-yl]methanediol has a molecular weight of 464.59 g/mol, XLogP of 5.59, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]naphthalen-2-yl]methanediol is sourced from PubChem (CID 20655231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).