N-[[5-[5-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]cyclopropanecarboxamide

C20H17N3O4S — CID 71843325

IUPACN-[[5-[5-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]cyclopropanecarboxamide
SMILESO=C(NCc1ccc(-c2noc(C=Cc3ccc4c(c3)OCO4)n2)s1)C1CC1
InChIInChI=1S/C20H17N3O4S/c24-20(13-3-4-13)21-10-14-5-7-17(28-14)19-22-18(27-23-19)8-2-12-1-6-15-16(9-12)26-11-25-15/h1-2,5-9,13H,3-4,10-11H2,(H,21,24)
InChIKeySBVHTVGWPDRSES-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.72
Rot. Bonds6

About N-[[5-[5-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]cyclopropanecarboxamide

N-[[5-[5-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]cyclopropanecarboxamide (PubChem CID 71843325) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is N-[[5-[5-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[5-[5-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]cyclopropanecarboxamide
PubChem CID71843325
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC NameN-[[5-[5-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]cyclopropanecarboxamide
SMILESO=C(NCc1ccc(-c2noc(C=Cc3ccc4c(c3)OCO4)n2)s1)C1CC1
InChIInChI=1S/C20H17N3O4S/c24-20(13-3-4-13)21-10-14-5-7-17(28-14)19-22-18(27-23-19)8-2-12-1-6-15-16(9-12)26-11-25-15/h1-2,5-9,13H,3-4,10-11H2,(H,21,24)
InChIKeySBVHTVGWPDRSES-UHFFFAOYSA-N
XLogP3.72
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[5-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]cyclopropanecarboxamide
CID 71843324
N-[[5-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]cyclopropanecarboxamide
CID 53126134
N-[[5-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]methyl]cyclopropanecarboxamide
CID 53126126
N-[[5-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]cyclopropanecarboxamide
CID 53126197
N-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl]cyclopropanecarboxamide
CID 27370128
N-[[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]methyl]cyclobutanecarboxamide
CID 53156123
N-[[5-[5-[1-(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]cyclopropanecarboxamide
CID 53126180
4-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148941
N-[2-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 24550817
N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119261589
(E)-3-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 725844
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidine-3-carboxamide
CID 93075597

Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[5-[5-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]cyclopropanecarboxamide (CID 71843325) is N-[[5-[5-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[5-[5-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[5-[5-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]cyclopropanecarboxamide is O=C(NCc1ccc(-c2noc(C=Cc3ccc4c(c3)OCO4)n2)s1)C1CC1.
What is the InChIKey of N-[[5-[5-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]cyclopropanecarboxamide?
The InChIKey is SBVHTVGWPDRSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c24-20(13-3-4-13)21-10-14-5-7-17(28-14)19-22-18(27-23-19)8-2-12-1-6-15-16(9-12)26-11-25-15/h1-2,5-9,13H,3-4,10-11H2,(H,21,24).
What are the key properties of N-[[5-[5-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]cyclopropanecarboxamide?
N-[[5-[5-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]cyclopropanecarboxamide has a molecular weight of 395.44 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[5-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 71843325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).