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

C19H17F2N3O2S2 — CID 1252669

IUPAC(2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC[C@H](Oc1ccc(F)cc1)C(=O)Nc1nnc(SCc2ccc(F)cc2)s1
InChIInChI=1S/C19H17F2N3O2S2/c1-2-16(26-15-9-7-14(21)8-10-15)17(25)22-18-23-24-19(28-18)27-11-12-3-5-13(20)6-4-12/h3-10,16H,2,11H2,1H3,(H,22,23,25)/t16-/m0/s1
InChIKeyFORWQXARMRTJGX-INIZCTEOSA-N
MW421.49 g/mol
LogP4.90
Rot. Bonds8

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

(2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 1252669) has the molecular formula C19H17F2N3O2S2 and a molecular weight of 421.49 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID1252669
Molecular FormulaC19H17F2N3O2S2
Molecular Weight421.49 g/mol
Exact Mass421.07
IUPAC Name(2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC[C@H](Oc1ccc(F)cc1)C(=O)Nc1nnc(SCc2ccc(F)cc2)s1
InChIInChI=1S/C19H17F2N3O2S2/c1-2-16(26-15-9-7-14(21)8-10-15)17(25)22-18-23-24-19(28-18)27-11-12-3-5-13(20)6-4-12/h3-10,16H,2,11H2,1H3,(H,22,23,25)/t16-/m0/s1
InChIKeyFORWQXARMRTJGX-INIZCTEOSA-N
XLogP4.90
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(4-fluorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133184293
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)butanamide
CID 18864548
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)butanamide
CID 133184399
2-(4-ethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133235749
(2S)-2-(4-fluorophenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 35042968
(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide
CID 842074
(2S)-2-(4-methoxyphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100601405
(2S)-2-(4-methylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100724473
2-(2-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 3323136
2-(2-fluorophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 18864456
2-(4-methoxyphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133163990
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-2-yloxybutanamide
CID 133235269

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of (2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide (CID 1252669) is (2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for (2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for (2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide is CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1nnc(SCc2ccc(F)cc2)s1.
What is the InChIKey of (2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is FORWQXARMRTJGX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17F2N3O2S2/c1-2-16(26-15-9-7-14(21)8-10-15)17(25)22-18-23-24-19(28-18)27-11-12-3-5-13(20)6-4-12/h3-10,16H,2,11H2,1H3,(H,22,23,25)/t16-/m0/s1.
What are the key properties of (2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide?
(2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 421.49 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 1252669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).