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

C14H17FN4OS — CID 120500550

IUPAC3-amino-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
SMILESCC(N)C(C)C(=O)Nc1nnc(Cc2ccccc2F)s1
InChIInChI=1S/C14H17FN4OS/c1-8(9(2)16)13(20)17-14-19-18-12(21-14)7-10-5-3-4-6-11(10)15/h3-6,8-9H,7,16H2,1-2H3,(H,17,19,20)
InChIKeyALIRYGJRMSXWOF-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.19
Rot. Bonds5

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

3-amino-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylbutanamide (PubChem CID 120500550) has the molecular formula C14H17FN4OS and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-amino-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
PubChem CID120500550
Molecular FormulaC14H17FN4OS
Molecular Weight308.38 g/mol
Exact Mass308.11
IUPAC Name3-amino-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
SMILESCC(N)C(C)C(=O)Nc1nnc(Cc2ccccc2F)s1
InChIInChI=1S/C14H17FN4OS/c1-8(9(2)16)13(20)17-14-19-18-12(21-14)7-10-5-3-4-6-11(10)15/h3-6,8-9H,7,16H2,1-2H3,(H,17,19,20)
InChIKeyALIRYGJRMSXWOF-UHFFFAOYSA-N
XLogP2.19
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide;hydrochloride
CID 119319928
N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(methylamino)acetamide;hydrochloride
CID 119777307
N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 23819133
3-amino-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 103580701
(3S)-3-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]butan-1-ol
CID 133451818
N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 921255
2-(2-fluorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 8750095
3-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-propylurea
CID 111109536
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methyl-3-phenylpropanamide
CID 103807918
1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(1-hydroxy-2-methylbutan-2-yl)urea
CID 111926390
3-bromo-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 23909333
2-fluoro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17319851

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylbutanamide?
The IUPAC name of 3-amino-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylbutanamide (CID 120500550) is 3-amino-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylbutanamide.
What is the SMILES notation for 3-amino-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylbutanamide?
The canonical SMILES for 3-amino-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylbutanamide is CC(N)C(C)C(=O)Nc1nnc(Cc2ccccc2F)s1.
What is the InChIKey of 3-amino-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylbutanamide?
The InChIKey is ALIRYGJRMSXWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4OS/c1-8(9(2)16)13(20)17-14-19-18-12(21-14)7-10-5-3-4-6-11(10)15/h3-6,8-9H,7,16H2,1-2H3,(H,17,19,20).
What are the key properties of 3-amino-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylbutanamide?
3-amino-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylbutanamide has a molecular weight of 308.38 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylbutanamide is sourced from PubChem (CID 120500550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).