5-[(4-benzylphenoxy)methyl]-1,3,4-thiadiazol-2-amine

C16H15N3OS — CID 80601681

IUPAC5-[(4-benzylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(COc2ccc(Cc3ccccc3)cc2)s1
InChIInChI=1S/C16H15N3OS/c17-16-19-18-15(21-16)11-20-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,17,19)
InChIKeyXOUBAGXJBBFFPU-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.29
Rot. Bonds5

About 5-[(4-benzylphenoxy)methyl]-1,3,4-thiadiazol-2-amine

5-[(4-benzylphenoxy)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 80601681) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 5-[(4-benzylphenoxy)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-benzylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID80601681
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name5-[(4-benzylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(COc2ccc(Cc3ccccc3)cc2)s1
InChIInChI=1S/C16H15N3OS/c17-16-19-18-15(21-16)11-20-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,17,19)
InChIKeyXOUBAGXJBBFFPU-UHFFFAOYSA-N
XLogP3.29
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-benzylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-benzylphenoxy)methyl]-1,3,4-thiadiazol-2-amine (CID 80601681) is 5-[(4-benzylphenoxy)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-benzylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-benzylphenoxy)methyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(COc2ccc(Cc3ccccc3)cc2)s1.
What is the InChIKey of 5-[(4-benzylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is XOUBAGXJBBFFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c17-16-19-18-15(21-16)11-20-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,17,19).
What are the key properties of 5-[(4-benzylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
5-[(4-benzylphenoxy)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 297.38 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-benzylphenoxy)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80601681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).