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

C17H17FN4OS — CID 133466475

IUPACN-[(2-ethoxy-3-pyridinyl)methyl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCCOc1ncccc1CNc1nnc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C17H17FN4OS/c1-2-23-16-13(4-3-9-19-16)11-20-17-22-21-15(24-17)10-12-5-7-14(18)8-6-12/h3-9H,2,10-11H2,1H3,(H,20,22)
InChIKeyKBESHJAJQFOTKN-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.67
Rot. Bonds7

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

N-[(2-ethoxy-3-pyridinyl)methyl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 133466475) has the molecular formula C17H17FN4OS and a molecular weight of 344.42 g/mol. Its IUPAC name is N-[(2-ethoxy-3-pyridinyl)methyl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(2-ethoxy-3-pyridinyl)methyl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID133466475
Molecular FormulaC17H17FN4OS
Molecular Weight344.42 g/mol
Exact Mass344.11
IUPAC NameN-[(2-ethoxy-3-pyridinyl)methyl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCCOc1ncccc1CNc1nnc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C17H17FN4OS/c1-2-23-16-13(4-3-9-19-16)11-20-17-22-21-15(24-17)10-12-5-7-14(18)8-6-12/h3-9H,2,10-11H2,1H3,(H,20,22)
InChIKeyKBESHJAJQFOTKN-UHFFFAOYSA-N
XLogP3.67
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxy-3-pyridinyl)methyl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(2-ethoxy-3-pyridinyl)methyl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine (CID 133466475) is N-[(2-ethoxy-3-pyridinyl)methyl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(2-ethoxy-3-pyridinyl)methyl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(2-ethoxy-3-pyridinyl)methyl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine is CCOc1ncccc1CNc1nnc(Cc2ccc(F)cc2)s1.
What is the InChIKey of N-[(2-ethoxy-3-pyridinyl)methyl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is KBESHJAJQFOTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4OS/c1-2-23-16-13(4-3-9-19-16)11-20-17-22-21-15(24-17)10-12-5-7-14(18)8-6-12/h3-9H,2,10-11H2,1H3,(H,20,22).
What are the key properties of N-[(2-ethoxy-3-pyridinyl)methyl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
N-[(2-ethoxy-3-pyridinyl)methyl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 344.42 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxy-3-pyridinyl)methyl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133466475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).