N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C16H15N3O3S — CID 51078417

IUPACN-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCC(Nc1ccc2c(c1)OCCO2)c1nc(-c2cccs2)no1
InChIInChI=1S/C16H15N3O3S/c1-10(16-18-15(19-22-16)14-3-2-8-23-14)17-11-4-5-12-13(9-11)21-7-6-20-12/h2-5,8-10,17H,6-7H2,1H3
InChIKeyXARJHNVZSZZFAJ-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.74
Rot. Bonds4

About N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 51078417) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID51078417
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC NameN-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCC(Nc1ccc2c(c1)OCCO2)c1nc(-c2cccs2)no1
InChIInChI=1S/C16H15N3O3S/c1-10(16-18-15(19-22-16)14-3-2-8-23-14)17-11-4-5-12-13(9-11)21-7-6-20-12/h2-5,8-10,17H,6-7H2,1H3
InChIKeyXARJHNVZSZZFAJ-UHFFFAOYSA-N
XLogP3.74
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1H-indol-5-amine
CID 91642725
[3-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]phenyl]methanol
CID 110888227
6-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]-3,4-dihydro-1H-quinolin-2-one
CID 71942292
5-[[(1S)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]amino]-3H-1,3-benzoxazol-2-one
CID 95299328
2-hydroxy-N-[3-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]phenyl]acetamide
CID 111110044
3-fluoro-4-(2-methoxyphenoxy)-N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 60583139
N-(1-thiophen-2-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43192192
N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propan-1-amine
CID 60752359
2,2-dimethyl-N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 138997359
(1S)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 40800258
N-[1-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 64988722
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 4777058

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 51078417) is N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine is CC(Nc1ccc2c(c1)OCCO2)c1nc(-c2cccs2)no1.
What is the InChIKey of N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is XARJHNVZSZZFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-10(16-18-15(19-22-16)14-3-2-8-23-14)17-11-4-5-12-13(9-11)21-7-6-20-12/h2-5,8-10,17H,6-7H2,1H3.
What are the key properties of N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 329.38 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 51078417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).