(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide

C23H19FN4OS2 — CID 2122094

IUPAC(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
SMILESC[C@H](Sc1nnc(Nc2ccccc2F)s1)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C23H19FN4OS2/c1-15(30-23-28-27-22(31-23)26-20-14-8-6-12-18(20)24)21(29)25-19-13-7-5-11-17(19)16-9-3-2-4-10-16/h2-15H,1H3,(H,25,29)(H,26,27)/t15-/m0/s1
InChIKeyUUFFIGVIRXBBKH-HNNXBMFYSA-N
MW450.56 g/mol
LogP6.21
Rot. Bonds7

About (2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide

(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide (PubChem CID 2122094) has the molecular formula C23H19FN4OS2 and a molecular weight of 450.56 g/mol. Its IUPAC name is (2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
PubChem CID2122094
Molecular FormulaC23H19FN4OS2
Molecular Weight450.56 g/mol
Exact Mass450.10
IUPAC Name(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
SMILESC[C@H](Sc1nnc(Nc2ccccc2F)s1)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C23H19FN4OS2/c1-15(30-23-28-27-22(31-23)26-20-14-8-6-12-18(20)24)21(29)25-19-13-7-5-11-17(19)16-9-3-2-4-10-16/h2-15H,1H3,(H,25,29)(H,26,27)/t15-/m0/s1
InChIKeyUUFFIGVIRXBBKH-HNNXBMFYSA-N
XLogP6.21
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
CID 2534354
(2R)-N-(2-fluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2617383
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 7855252
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 4553022
ethyl 2-[[(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2374078
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 41093132
(2R)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 2563484
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 3260769
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 3573043
(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 41449566
(2R)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 41449567
(2R)-N-(2-phenylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 2532142

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide?
The IUPAC name of (2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide (CID 2122094) is (2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide?
The canonical SMILES for (2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide is C[C@H](Sc1nnc(Nc2ccccc2F)s1)C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of (2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide?
The InChIKey is UUFFIGVIRXBBKH-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H19FN4OS2/c1-15(30-23-28-27-22(31-23)26-20-14-8-6-12-18(20)24)21(29)25-19-13-7-5-11-17(19)16-9-3-2-4-10-16/h2-15H,1H3,(H,25,29)(H,26,27)/t15-/m0/s1.
What are the key properties of (2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide?
(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide has a molecular weight of 450.56 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide is sourced from PubChem (CID 2122094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).