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

C16H20FN3OS — CID 133451729

IUPACN-(2,2-dimethyloxan-4-yl)-5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCC1(C)CC(Nc2nnc(Cc3ccccc3F)s2)CCO1
InChIInChI=1S/C16H20FN3OS/c1-16(2)10-12(7-8-21-16)18-15-20-19-14(22-15)9-11-5-3-4-6-13(11)17/h3-6,12H,7-10H2,1-2H3,(H,18,20)
InChIKeyJOPGTGMNFBIQHX-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.64
Rot. Bonds4

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

N-(2,2-dimethyloxan-4-yl)-5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 133451729) has the molecular formula C16H20FN3OS and a molecular weight of 321.42 g/mol. Its IUPAC name is N-(2,2-dimethyloxan-4-yl)-5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2,2-dimethyloxan-4-yl)-5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID133451729
Molecular FormulaC16H20FN3OS
Molecular Weight321.42 g/mol
Exact Mass321.13
IUPAC NameN-(2,2-dimethyloxan-4-yl)-5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCC1(C)CC(Nc2nnc(Cc3ccccc3F)s2)CCO1
InChIInChI=1S/C16H20FN3OS/c1-16(2)10-12(7-8-21-16)18-15-20-19-14(22-15)9-11-5-3-4-6-13(11)17/h3-6,12H,7-10H2,1-2H3,(H,18,20)
InChIKeyJOPGTGMNFBIQHX-UHFFFAOYSA-N
XLogP3.64
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyloxan-4-yl)-5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2,2-dimethyloxan-4-yl)-5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine (CID 133451729) is N-(2,2-dimethyloxan-4-yl)-5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2,2-dimethyloxan-4-yl)-5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2,2-dimethyloxan-4-yl)-5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine is CC1(C)CC(Nc2nnc(Cc3ccccc3F)s2)CCO1.
What is the InChIKey of N-(2,2-dimethyloxan-4-yl)-5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is JOPGTGMNFBIQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3OS/c1-16(2)10-12(7-8-21-16)18-15-20-19-14(22-15)9-11-5-3-4-6-13(11)17/h3-6,12H,7-10H2,1-2H3,(H,18,20).
What are the key properties of N-(2,2-dimethyloxan-4-yl)-5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
N-(2,2-dimethyloxan-4-yl)-5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 321.42 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyloxan-4-yl)-5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133451729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).