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

C13H15N3O2S — CID 80608397

IUPAC5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-1,3,4-thiadiazol-2-amine
SMILESCC1(C)Cc2cccc(OCc3nnc(N)s3)c2O1
InChIInChI=1S/C13H15N3O2S/c1-13(2)6-8-4-3-5-9(11(8)18-13)17-7-10-15-16-12(14)19-10/h3-5H,6-7H2,1-2H3,(H2,14,16)
InChIKeyRKRQQOYEQATWHG-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.41
Rot. Bonds3

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

5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 80608397) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-1,3,4-thiadiazol-2-amine
PubChem CID80608397
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-1,3,4-thiadiazol-2-amine
SMILESCC1(C)Cc2cccc(OCc3nnc(N)s3)c2O1
InChIInChI=1S/C13H15N3O2S/c1-13(2)6-8-4-3-5-9(11(8)18-13)17-7-10-15-16-12(14)19-10/h3-5H,6-7H2,1-2H3,(H2,14,16)
InChIKeyRKRQQOYEQATWHG-UHFFFAOYSA-N
XLogP2.41
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.41
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]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-1,3,4-thiadiazol-2-amine (CID 80608397) is 5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-1,3,4-thiadiazol-2-amine is CC1(C)Cc2cccc(OCc3nnc(N)s3)c2O1.
What is the InChIKey of 5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is RKRQQOYEQATWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-13(2)6-8-4-3-5-9(11(8)18-13)17-7-10-15-16-12(14)19-10/h3-5H,6-7H2,1-2H3,(H2,14,16).
What are the key properties of 5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-1,3,4-thiadiazol-2-amine?
5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 277.35 g/mol, XLogP of 2.41, 3 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]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80608397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).