N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

C18H17N3O4S — CID 91772646

IUPACN-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
SMILESCc1ccc(-c2noc(CCNC(=O)c3scc4c3OCCO4)n2)cc1
InChIInChI=1S/C18H17N3O4S/c1-11-2-4-12(5-3-11)17-20-14(25-21-17)6-7-19-18(22)16-15-13(10-26-16)23-8-9-24-15/h2-5,10H,6-9H2,1H3,(H,19,22)
InChIKeyYWWJUMIQMAEAMG-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.85
Rot. Bonds5

About N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide (PubChem CID 91772646) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
PubChem CID91772646
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC NameN-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
SMILESCc1ccc(-c2noc(CCNC(=O)c3scc4c3OCCO4)n2)cc1
InChIInChI=1S/C18H17N3O4S/c1-11-2-4-12(5-3-11)17-20-14(25-21-17)6-7-19-18(22)16-15-13(10-26-16)23-8-9-24-15/h2-5,10H,6-9H2,1H3,(H,19,22)
InChIKeyYWWJUMIQMAEAMG-UHFFFAOYSA-N
XLogP2.85
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-tert-butyl-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 46300146
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4-methyl-N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 51064599
2,6-dimethoxy-N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
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N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]thiophene-2-carboxamide
CID 83289766
N-[2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzamide
CID 110323402
2-chloro-N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 4870909
N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]ethanesulfonamide
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2-(2-methoxyphenoxy)-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 39867676
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 18117971
N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3-methylthiophene-2-carboxamide
CID 77092585
4-methyl-N-[3-oxo-3-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethylamino]propyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
The IUPAC name of N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide (CID 91772646) is N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide.
What is the SMILES notation for N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
The canonical SMILES for N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide is Cc1ccc(-c2noc(CCNC(=O)c3scc4c3OCCO4)n2)cc1.
What is the InChIKey of N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
The InChIKey is YWWJUMIQMAEAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-11-2-4-12(5-3-11)17-20-14(25-21-17)6-7-19-18(22)16-15-13(10-26-16)23-8-9-24-15/h2-5,10H,6-9H2,1H3,(H,19,22).
What are the key properties of N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide has a molecular weight of 371.42 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide is sourced from PubChem (CID 91772646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).