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

C13H15N3O2S — CID 80623639

IUPAC[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1,3,4-thiadiazol-2-yl]methanamine
SMILESCC1(C)Cc2cccc(Oc3nnc(CN)s3)c2O1
InChIInChI=1S/C13H15N3O2S/c1-13(2)6-8-4-3-5-9(11(8)18-13)17-12-16-15-10(7-14)19-12/h3-5H,6-7,14H2,1-2H3
InChIKeyXZEVSJMBDVJCDY-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.50
Rot. Bonds3

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

[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1,3,4-thiadiazol-2-yl]methanamine (PubChem CID 80623639) 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)oxy]-1,3,4-thiadiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1,3,4-thiadiazol-2-yl]methanamine
PubChem CID80623639
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1,3,4-thiadiazol-2-yl]methanamine
SMILESCC1(C)Cc2cccc(Oc3nnc(CN)s3)c2O1
InChIInChI=1S/C13H15N3O2S/c1-13(2)6-8-4-3-5-9(11(8)18-13)17-12-16-15-10(7-14)19-12/h3-5H,6-7,14H2,1-2H3
InChIKeyXZEVSJMBDVJCDY-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1,3,4-thiadiazol-2-yl]methanamine with MolForge

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Related Compounds

[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]pyridazin-3-yl]methanamine
CID 62298154
[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-6-fluorophenyl]methanamine
CID 79516769
[3-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]methanamine
CID 63087179
3-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]aniline
CID 13246036
[3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]methanamine
CID 82785360
(2,2-dimethyl-3H-1-benzofuran-7-yl)methanamine
CID 18525713
[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-fluorophenyl]methanamine
CID 102814467
5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80610432
5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-1,3-thiazol-2-amine
CID 79774006
1-[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-pyridinyl]-N-methylmethanamine
CID 62297979
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-iodopyrimidine
CID 113459432
2,2-dimethyl-7-propoxy-3H-1-benzofuran
CID 54001928

Frequently Asked Questions

What is the IUPAC name of [5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1,3,4-thiadiazol-2-yl]methanamine?
The IUPAC name of [5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1,3,4-thiadiazol-2-yl]methanamine (CID 80623639) is [5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1,3,4-thiadiazol-2-yl]methanamine.
What is the SMILES notation for [5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1,3,4-thiadiazol-2-yl]methanamine?
The canonical SMILES for [5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1,3,4-thiadiazol-2-yl]methanamine is CC1(C)Cc2cccc(Oc3nnc(CN)s3)c2O1.
What is the InChIKey of [5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1,3,4-thiadiazol-2-yl]methanamine?
The InChIKey is XZEVSJMBDVJCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-13(2)6-8-4-3-5-9(11(8)18-13)17-12-16-15-10(7-14)19-12/h3-5H,6-7,14H2,1-2H3.
What are the key properties of [5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1,3,4-thiadiazol-2-yl]methanamine?
[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1,3,4-thiadiazol-2-yl]methanamine has a molecular weight of 277.35 g/mol, XLogP of 2.50, 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)oxy]-1,3,4-thiadiazol-2-yl]methanamine is sourced from PubChem (CID 80623639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).