pentyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C18H24N2O6S — CID 658367

IUPACpentyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCCCCOC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1
InChIInChI=1S/C18H24N2O6S/c1-5-6-7-8-25-15(21)11-27-18-20-19-17(26-18)12-9-13(22-2)16(24-4)14(10-12)23-3/h9-10H,5-8,11H2,1-4H3
InChIKeyLEAIURZPEAKNSU-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.59
Rot. Bonds11

About pentyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

pentyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 658367) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is pentyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepentyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID658367
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Namepentyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCCCCOC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1
InChIInChI=1S/C18H24N2O6S/c1-5-6-7-8-25-15(21)11-27-18-20-19-17(26-18)12-9-13(22-2)16(24-4)14(10-12)23-3/h9-10H,5-8,11H2,1-4H3
InChIKeyLEAIURZPEAKNSU-UHFFFAOYSA-N
XLogP3.59
TPSA92.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-Benzodioxol-5-yl)-5-((3-fluoro-4-methoxybenzyl)sulfanyl)-1,3,4-oxadiazole
CID 2079916
Ethyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 330196
6,7-Dihydroxy-4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 5689963
2-(3,4,5-Trimethoxyphenyl)-1,3,4-oxadiazole
CID 765546
2-((5-(1,3-Dioxaindan-5-yl)-1,3,4-oxadiazol-2-yl)sulfanyl)acetic acid
CID 1084438
3-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one
CID 4441763
2-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 4667854
2-(3,4-Dimethoxyphenyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 683351
2-(3,4-Dimethoxyphenyl)-5-(3-fluorophenyl)-1,3,4-oxadiazole
CID 755411
2,5-Bis(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 684605
2-[(2-Chloro-6-fluorobenzyl)sulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 1115131
3-{[5-(4-Methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}propanoic acid
CID 6472748

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of pentyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 658367) is pentyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for pentyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for pentyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is CCCCCOC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1.
What is the InChIKey of pentyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is LEAIURZPEAKNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6S/c1-5-6-7-8-25-15(21)11-27-18-20-19-17(26-18)12-9-13(22-2)16(24-4)14(10-12)23-3/h9-10H,5-8,11H2,1-4H3.
What are the key properties of pentyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
pentyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 396.47 g/mol, XLogP of 3.59, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 658367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).