5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-ethyl-1,3,4-thiadiazol-2-amine

C15H19N3O2S — CID 80610432

IUPAC5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(COc2cccc3c2OC(C)(C)C3)s1
InChIInChI=1S/C15H19N3O2S/c1-4-16-14-18-17-12(21-14)9-19-11-7-5-6-10-8-15(2,3)20-13(10)11/h5-7H,4,8-9H2,1-3H3,(H,16,18)
InChIKeyRBRRMJIBXFOSTC-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.26
Rot. Bonds5

About 5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-ethyl-1,3,4-thiadiazol-2-amine

5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-ethyl-1,3,4-thiadiazol-2-amine (PubChem CID 80610432) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-ethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-ethyl-1,3,4-thiadiazol-2-amine
PubChem CID80610432
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(COc2cccc3c2OC(C)(C)C3)s1
InChIInChI=1S/C15H19N3O2S/c1-4-16-14-18-17-12(21-14)9-19-11-7-5-6-10-8-15(2,3)20-13(10)11/h5-7H,4,8-9H2,1-3H3,(H,16,18)
InChIKeyRBRRMJIBXFOSTC-UHFFFAOYSA-N
XLogP3.26
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-ethyl-1,3,4-thiadiazol-2-amine (CID 80610432) is 5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-ethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-ethyl-1,3,4-thiadiazol-2-amine is CCNc1nnc(COc2cccc3c2OC(C)(C)C3)s1.
What is the InChIKey of 5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is RBRRMJIBXFOSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-4-16-14-18-17-12(21-14)9-19-11-7-5-6-10-8-15(2,3)20-13(10)11/h5-7H,4,8-9H2,1-3H3,(H,16,18).
What are the key properties of 5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-ethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 305.40 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-ethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80610432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).