[5-(4-benzylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine

C16H15N3OS — CID 80619261

IUPAC[5-(4-benzylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine
SMILESNCc1nnc(Oc2ccc(Cc3ccccc3)cc2)s1
InChIInChI=1S/C16H15N3OS/c17-11-15-18-19-16(21-15)20-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9H,10-11,17H2
InChIKeyHXPGHKXQNPVBPZ-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.38
Rot. Bonds5

About [5-(4-benzylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine

[5-(4-benzylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine (PubChem CID 80619261) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is [5-(4-benzylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-(4-benzylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine
PubChem CID80619261
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name[5-(4-benzylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine
SMILESNCc1nnc(Oc2ccc(Cc3ccccc3)cc2)s1
InChIInChI=1S/C16H15N3OS/c17-11-15-18-19-16(21-15)20-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9H,10-11,17H2
InChIKeyHXPGHKXQNPVBPZ-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-benzylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine?
The IUPAC name of [5-(4-benzylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine (CID 80619261) is [5-(4-benzylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine.
What is the SMILES notation for [5-(4-benzylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine?
The canonical SMILES for [5-(4-benzylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine is NCc1nnc(Oc2ccc(Cc3ccccc3)cc2)s1.
What is the InChIKey of [5-(4-benzylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine?
The InChIKey is HXPGHKXQNPVBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c17-11-15-18-19-16(21-15)20-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9H,10-11,17H2.
What are the key properties of [5-(4-benzylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine?
[5-(4-benzylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine has a molecular weight of 297.38 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-benzylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine is sourced from PubChem (CID 80619261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).