2-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]aniline

C13H11N3OS — CID 10355103

IUPAC2-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1ccccc1-c1noc(Cc2cccs2)n1
InChIInChI=1S/C13H11N3OS/c14-11-6-2-1-5-10(11)13-15-12(17-16-13)8-9-4-3-7-18-9/h1-7H,8,14H2
InChIKeyYGVNEDNMYVUKAR-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.97
Rot. Bonds3

About 2-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]aniline

2-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 10355103) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 2-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name2-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]aniline
PubChem CID10355103
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name2-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1ccccc1-c1noc(Cc2cccs2)n1
InChIInChI=1S/C13H11N3OS/c14-11-6-2-1-5-10(11)13-15-12(17-16-13)8-9-4-3-7-18-9/h1-7H,8,14H2
InChIKeyYGVNEDNMYVUKAR-UHFFFAOYSA-N
XLogP2.97
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-amine
CID 63692065
2-[5-(2-pyridin-4-ylethyl)-1,2,4-oxadiazol-3-yl]aniline
CID 78960809
[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methanol
CID 102660341
2-[[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 62536135
2-methyl-3-(thiophen-2-ylmethyl)aniline
CID 39240617
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 62535165
5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-amine
CID 16768121
2-[5-(4-aminophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 177381757
3-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115079627
2-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 81494264
2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 80740466
N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-sulfonamide
CID 53278309

Frequently Asked Questions

What is the IUPAC name of 2-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 2-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]aniline (CID 10355103) is 2-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 2-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 2-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]aniline is Nc1ccccc1-c1noc(Cc2cccs2)n1.
What is the InChIKey of 2-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is YGVNEDNMYVUKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c14-11-6-2-1-5-10(11)13-15-12(17-16-13)8-9-4-3-7-18-9/h1-7H,8,14H2.
What are the key properties of 2-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]aniline?
2-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 257.32 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 10355103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).