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

C14H13N3O2S2 — CID 79827133

IUPAC3-methoxy-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESCOc1cc(N)ccc1SCc1nc(-c2cccs2)no1
InChIInChI=1S/C14H13N3O2S2/c1-18-10-7-9(15)4-5-11(10)21-8-13-16-14(17-19-13)12-3-2-6-20-12/h2-7H,8,15H2,1H3
InChIKeyRJCHCMZUFFCXMT-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.68
Rot. Bonds5

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

3-methoxy-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (PubChem CID 79827133) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-methoxy-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-methoxy-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
PubChem CID79827133
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC Name3-methoxy-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESCOc1cc(N)ccc1SCc1nc(-c2cccs2)no1
InChIInChI=1S/C14H13N3O2S2/c1-18-10-7-9(15)4-5-11(10)21-8-13-16-14(17-19-13)12-3-2-6-20-12/h2-7H,8,15H2,1H3
InChIKeyRJCHCMZUFFCXMT-UHFFFAOYSA-N
XLogP3.68
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43302960
4-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79140693
4-propan-2-yl-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-amine
CID 63089919
1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-2-amine
CID 43358218
5-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 18192562
3-methoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
CID 79822864
3-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43303046
5-[(1-methylimidazol-2-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 18171310
2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
CID 43238093
3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propoxy]aniline
CID 61036000
5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 46329488
3-(2-methoxyphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfonylmethyl]-1,2,4-oxadiazole
CID 86926216

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 3-methoxy-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (CID 79827133) is 3-methoxy-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-methoxy-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-methoxy-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is COc1cc(N)ccc1SCc1nc(-c2cccs2)no1.
What is the InChIKey of 3-methoxy-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The InChIKey is RJCHCMZUFFCXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c1-18-10-7-9(15)4-5-11(10)21-8-13-16-14(17-19-13)12-3-2-6-20-12/h2-7H,8,15H2,1H3.
What are the key properties of 3-methoxy-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
3-methoxy-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline has a molecular weight of 319.41 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79827133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).