naphthalen-2-yl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoate

C20H16N2O3S — CID 38887988

IUPACnaphthalen-2-yl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoate
SMILESO=C(CCCc1nc(-c2cccs2)no1)Oc1ccc2ccccc2c1
InChIInChI=1S/C20H16N2O3S/c23-19(24-16-11-10-14-5-1-2-6-15(14)13-16)9-3-8-18-21-20(22-25-18)17-7-4-12-26-17/h1-2,4-7,10-13H,3,8-9H2
InChIKeyMLFSFXQALMZJSU-UHFFFAOYSA-N
MW364.43 g/mol
LogP4.88
Rot. Bonds6

About naphthalen-2-yl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoate

naphthalen-2-yl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoate (PubChem CID 38887988) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is naphthalen-2-yl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoate.

Molecular Properties

Compound Namenaphthalen-2-yl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoate
PubChem CID38887988
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC Namenaphthalen-2-yl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoate
SMILESO=C(CCCc1nc(-c2cccs2)no1)Oc1ccc2ccccc2c1
InChIInChI=1S/C20H16N2O3S/c23-19(24-16-11-10-14-5-1-2-6-15(14)13-16)9-3-8-18-21-20(22-25-18)17-7-4-12-26-17/h1-2,4-7,10-13H,3,8-9H2
InChIKeyMLFSFXQALMZJSU-UHFFFAOYSA-N
XLogP4.88
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-2-methoxyphenyl) 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoate
CID 38916718
N-(1-naphthalen-2-ylethyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 51231484
2-methyl-2-[methyl-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]amino]propanoic acid
CID 119200045
N-methoxy-N-methyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 134012548
N-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]phenyl]benzamide
CID 55924013
4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanal
CID 130369057
N-(4-iodophenyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 38888106
(2-butan-2-ylphenyl) 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 55413612
N-(4,5-dimethoxy-2-methylphenyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 38910698
N-(4-phenoxybutyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18120241
3-methyl-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]butanoic acid
CID 119169883
N-(4-propan-2-yl-1,3-thiazol-2-yl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 38934084

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoate?
The IUPAC name of naphthalen-2-yl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoate (CID 38887988) is naphthalen-2-yl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoate.
What is the SMILES notation for naphthalen-2-yl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoate?
The canonical SMILES for naphthalen-2-yl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoate is O=C(CCCc1nc(-c2cccs2)no1)Oc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-yl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoate?
The InChIKey is MLFSFXQALMZJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S/c23-19(24-16-11-10-14-5-1-2-6-15(14)13-16)9-3-8-18-21-20(22-25-18)17-7-4-12-26-17/h1-2,4-7,10-13H,3,8-9H2.
What are the key properties of naphthalen-2-yl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoate?
naphthalen-2-yl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoate has a molecular weight of 364.43 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoate is sourced from PubChem (CID 38887988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).