(2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]propanamide

C18H15F2N3O4S2 — CID 27505737

IUPAC(2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESC[C@H](Oc1ccc(F)cc1)C(=O)Nc1nnc(S(=O)(=O)Cc2ccc(F)cc2)s1
InChIInChI=1S/C18H15F2N3O4S2/c1-11(27-15-8-6-14(20)7-9-15)16(24)21-17-22-23-18(28-17)29(25,26)10-12-2-4-13(19)5-3-12/h2-9,11H,10H2,1H3,(H,21,22,24)/t11-/m0/s1
InChIKeyGWQBUSSXIXLNKZ-NSHDSACASA-N
MW439.47 g/mol
LogP3.20
Rot. Bonds7

About (2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]propanamide

(2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 27505737) has the molecular formula C18H15F2N3O4S2 and a molecular weight of 439.47 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID27505737
Molecular FormulaC18H15F2N3O4S2
Molecular Weight439.47 g/mol
Exact Mass439.05
IUPAC Name(2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESC[C@H](Oc1ccc(F)cc1)C(=O)Nc1nnc(S(=O)(=O)Cc2ccc(F)cc2)s1
InChIInChI=1S/C18H15F2N3O4S2/c1-11(27-15-8-6-14(20)7-9-15)16(24)21-17-22-23-18(28-17)29(25,26)10-12-2-4-13(19)5-3-12/h2-9,11H,10H2,1H3,(H,21,22,24)/t11-/m0/s1
InChIKeyGWQBUSSXIXLNKZ-NSHDSACASA-N
XLogP3.20
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-fluorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 92546674
(2S)-2-(4-fluorophenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 92507886
(2S)-N-[5-[benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
CID 51460579
N-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 17013356
(2R)-N-[5-[ethyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
CID 51435967
(2S)-N-(4-ethylsulfonylphenyl)-2-(4-fluorophenoxy)propanamide
CID 42022358
(2S)-2-(4-fluorophenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 35042968
4-[[5-(4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]sulfonylmethyl]-N-(4-fluorophenyl)benzamide
CID 11179271
(2R)-2-phenoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 99644111
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)propanamide
CID 3327645
ethyl 2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 41141927
(2R)-2-(4-bromophenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 7346755

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of (2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 27505737) is (2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for (2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for (2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]propanamide is C[C@H](Oc1ccc(F)cc1)C(=O)Nc1nnc(S(=O)(=O)Cc2ccc(F)cc2)s1.
What is the InChIKey of (2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is GWQBUSSXIXLNKZ-NSHDSACASA-N. The full InChI is InChI=1S/C18H15F2N3O4S2/c1-11(27-15-8-6-14(20)7-9-15)16(24)21-17-22-23-18(28-17)29(25,26)10-12-2-4-13(19)5-3-12/h2-9,11H,10H2,1H3,(H,21,22,24)/t11-/m0/s1.
What are the key properties of (2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]propanamide?
(2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 439.47 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 27505737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).