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

C20H20FN3O2S2 — CID 18864456

IUPAC2-(2-fluorophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCC(Oc1ccccc1F)C(=O)Nc1nnc(SCc2cccc(C)c2)s1
InChIInChI=1S/C20H20FN3O2S2/c1-3-16(26-17-10-5-4-9-15(17)21)18(25)22-19-23-24-20(28-19)27-12-14-8-6-7-13(2)11-14/h4-11,16H,3,12H2,1-2H3,(H,22,23,25)
InChIKeyAOXNDPCRYMMVJL-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.07
Rot. Bonds8

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

2-(2-fluorophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 18864456) has the molecular formula C20H20FN3O2S2 and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name2-(2-fluorophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID18864456
Molecular FormulaC20H20FN3O2S2
Molecular Weight417.53 g/mol
Exact Mass417.10
IUPAC Name2-(2-fluorophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCC(Oc1ccccc1F)C(=O)Nc1nnc(SCc2cccc(C)c2)s1
InChIInChI=1S/C20H20FN3O2S2/c1-3-16(26-17-10-5-4-9-15(17)21)18(25)22-19-23-24-20(28-19)27-12-14-8-6-7-13(2)11-14/h4-11,16H,3,12H2,1-2H3,(H,22,23,25)
InChIKeyAOXNDPCRYMMVJL-UHFFFAOYSA-N
XLogP5.07
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.07
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-(2-fluorophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 44791669
2-(2-fluorophenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133184799
2-fluoro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864454
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)butanamide
CID 133184399
2-(2,3-dimethylphenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 18864442
2-(2-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 3323136
(2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 1252669
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenoxy)butanamide
CID 17013028
2-(4-tert-butylphenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 18864439
(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)propanamide
CID 8800594
(2S)-2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100503706
(2R)-2-(2,3-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100764945

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 2-(2-fluorophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide (CID 18864456) is 2-(2-fluorophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 2-(2-fluorophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 2-(2-fluorophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide is CCC(Oc1ccccc1F)C(=O)Nc1nnc(SCc2cccc(C)c2)s1.
What is the InChIKey of 2-(2-fluorophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is AOXNDPCRYMMVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S2/c1-3-16(26-17-10-5-4-9-15(17)21)18(25)22-19-23-24-20(28-19)27-12-14-8-6-7-13(2)11-14/h4-11,16H,3,12H2,1-2H3,(H,22,23,25).
What are the key properties of 2-(2-fluorophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide?
2-(2-fluorophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 417.53 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 18864456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).