5-[(2-fluorophenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine

C16H20FN3OS — CID 133452062

IUPAC5-[(2-fluorophenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine
SMILESCN(CC1CCOCC1)c1nnc(Cc2ccccc2F)s1
InChIInChI=1S/C16H20FN3OS/c1-20(11-12-6-8-21-9-7-12)16-19-18-15(22-16)10-13-4-2-3-5-14(13)17/h2-5,12H,6-11H2,1H3
InChIKeyPIYUXOKCCRKRRW-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.13
Rot. Bonds5

About 5-[(2-fluorophenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine

5-[(2-fluorophenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 133452062) has the molecular formula C16H20FN3OS and a molecular weight of 321.42 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine
PubChem CID133452062
Molecular FormulaC16H20FN3OS
Molecular Weight321.42 g/mol
Exact Mass321.13
IUPAC Name5-[(2-fluorophenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine
SMILESCN(CC1CCOCC1)c1nnc(Cc2ccccc2F)s1
InChIInChI=1S/C16H20FN3OS/c1-20(11-12-6-8-21-9-7-12)16-19-18-15(22-16)10-13-4-2-3-5-14(13)17/h2-5,12H,6-11H2,1H3
InChIKeyPIYUXOKCCRKRRW-UHFFFAOYSA-N
XLogP3.13
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2-fluorophenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine (CID 133452062) is 5-[(2-fluorophenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2-fluorophenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2-fluorophenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine is CN(CC1CCOCC1)c1nnc(Cc2ccccc2F)s1.
What is the InChIKey of 5-[(2-fluorophenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is PIYUXOKCCRKRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3OS/c1-20(11-12-6-8-21-9-7-12)16-19-18-15(22-16)10-13-4-2-3-5-14(13)17/h2-5,12H,6-11H2,1H3.
What are the key properties of 5-[(2-fluorophenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine?
5-[(2-fluorophenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 321.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133452062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).