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

C13H16FN3OS — CID 133465791

IUPAC5-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1,3,4-thiadiazol-2-amine
SMILESCOCCCNc1nnc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C13H16FN3OS/c1-18-8-2-7-15-13-17-16-12(19-13)9-10-3-5-11(14)6-4-10/h3-6H,2,7-9H2,1H3,(H,15,17)
InChIKeyJNYGTKPSKBJLGJ-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.72
Rot. Bonds7

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

5-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1,3,4-thiadiazol-2-amine (PubChem CID 133465791) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1,3,4-thiadiazol-2-amine
PubChem CID133465791
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name5-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1,3,4-thiadiazol-2-amine
SMILESCOCCCNc1nnc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C13H16FN3OS/c1-18-8-2-7-15-13-17-16-12(19-13)9-10-3-5-11(14)6-4-10/h3-6H,2,7-9H2,1H3,(H,15,17)
InChIKeyJNYGTKPSKBJLGJ-UHFFFAOYSA-N
XLogP2.72
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(4-fluorophenyl)methyl]-N-[3-(1-methylpyrazol-4-yl)propyl]-1,3,4-thiadiazol-2-amine
CID 133457420
1-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]propan-2-ol
CID 133465775
N-[2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-methylbenzamide
CID 133457957
3-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2,2-dimethylpropanamide
CID 133456342
1-[4-[2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]piperazin-1-yl]ethanone
CID 133456144
2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-N-propan-2-ylacetamide
CID 133466123
N-[1-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-methylpropan-2-yl]methanesulfonamide
CID 133457944
5-[(4-fluorophenyl)methyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]-1,3,4-thiadiazol-2-amine
CID 133456278
2-(4-fluorophenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 1077863
2-(2,4-difluorophenyl)-1-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]propan-2-ol
CID 133458145
N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pentanamide
CID 3120553
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 133456031

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1,3,4-thiadiazol-2-amine (CID 133465791) is 5-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1,3,4-thiadiazol-2-amine is COCCCNc1nnc(Cc2ccc(F)cc2)s1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is JNYGTKPSKBJLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-18-8-2-7-15-13-17-16-12(19-13)9-10-3-5-11(14)6-4-10/h3-6H,2,7-9H2,1H3,(H,15,17).
What are the key properties of 5-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1,3,4-thiadiazol-2-amine?
5-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 281.36 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133465791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).