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

C19H17FN4S — CID 133451497

IUPAC4-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-phenylbutanenitrile
SMILESN#CCCC(Nc1nnc(Cc2ccccc2F)s1)c1ccccc1
InChIInChI=1S/C19H17FN4S/c20-16-10-5-4-9-15(16)13-18-23-24-19(25-18)22-17(11-6-12-21)14-7-2-1-3-8-14/h1-5,7-10,17H,6,11,13H2,(H,22,24)
InChIKeyZLVUVHIKKAAPGN-UHFFFAOYSA-N
MW352.44 g/mol
LogP4.72
Rot. Bonds7

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

4-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-phenylbutanenitrile (PubChem CID 133451497) has the molecular formula C19H17FN4S and a molecular weight of 352.44 g/mol. Its IUPAC name is 4-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-phenylbutanenitrile.

Molecular Properties

Compound Name4-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-phenylbutanenitrile
PubChem CID133451497
Molecular FormulaC19H17FN4S
Molecular Weight352.44 g/mol
Exact Mass352.12
IUPAC Name4-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-phenylbutanenitrile
SMILESN#CCCC(Nc1nnc(Cc2ccccc2F)s1)c1ccccc1
InChIInChI=1S/C19H17FN4S/c20-16-10-5-4-9-15(16)13-18-23-24-19(25-18)22-17(11-6-12-21)14-7-2-1-3-8-14/h1-5,7-10,17H,6,11,13H2,(H,22,24)
InChIKeyZLVUVHIKKAAPGN-UHFFFAOYSA-N
XLogP4.72
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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]-2-phenylacetamide
CID 23819133
5-ethyl-N-[1-(2-fluorophenyl)propan-2-yl]-1,3,4-thiadiazol-2-amine
CID 107647638
(2R)-2-amino-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide;hydrochloride
CID 119319928
3-amino-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
CID 120500550
2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]propyl]phthalazin-1-one
CID 133451943
N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 921255
N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(methylamino)acetamide;hydrochloride
CID 119777307
[4-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]methanol
CID 133452645
3-[[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]oxolan-3-ol
CID 133451757
1-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122079760
N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-hydroxypiperidine-1-carboxamide
CID 111109533

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-phenylbutanenitrile?
The IUPAC name of 4-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-phenylbutanenitrile (CID 133451497) is 4-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-phenylbutanenitrile.
What is the SMILES notation for 4-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-phenylbutanenitrile?
The canonical SMILES for 4-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-phenylbutanenitrile is N#CCCC(Nc1nnc(Cc2ccccc2F)s1)c1ccccc1.
What is the InChIKey of 4-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-phenylbutanenitrile?
The InChIKey is ZLVUVHIKKAAPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4S/c20-16-10-5-4-9-15(16)13-18-23-24-19(25-18)22-17(11-6-12-21)14-7-2-1-3-8-14/h1-5,7-10,17H,6,11,13H2,(H,22,24).
What are the key properties of 4-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-phenylbutanenitrile?
4-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-phenylbutanenitrile has a molecular weight of 352.44 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-phenylbutanenitrile is sourced from PubChem (CID 133451497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).