2-(3,4-dimethylphenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide

C20H20FN3O2S2 — CID 3594740

IUPAC2-(3,4-dimethylphenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1ccc(OC(C)C(=O)Nc2nnc(SCc3ccccc3F)s2)cc1C
InChIInChI=1S/C20H20FN3O2S2/c1-12-8-9-16(10-13(12)2)26-14(3)18(25)22-19-23-24-20(28-19)27-11-15-6-4-5-7-17(15)21/h4-10,14H,11H2,1-3H3,(H,22,23,25)
InChIKeyWCOJRAAYXJFNQZ-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.99
Rot. Bonds7

About 2-(3,4-dimethylphenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide

2-(3,4-dimethylphenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 3594740) has the molecular formula C20H20FN3O2S2 and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID3594740
Molecular FormulaC20H20FN3O2S2
Molecular Weight417.53 g/mol
Exact Mass417.10
IUPAC Name2-(3,4-dimethylphenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1ccc(OC(C)C(=O)Nc2nnc(SCc3ccccc3F)s2)cc1C
InChIInChI=1S/C20H20FN3O2S2/c1-12-8-9-16(10-13(12)2)26-14(3)18(25)22-19-23-24-20(28-19)27-11-15-6-4-5-7-17(15)21/h4-10,14H,11H2,1-3H3,(H,22,23,25)
InChIKeyWCOJRAAYXJFNQZ-UHFFFAOYSA-N
XLogP4.99
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.99
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2-(3,4-dimethylphenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 3594740) is 2-(3,4-dimethylphenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide is Cc1ccc(OC(C)C(=O)Nc2nnc(SCc3ccccc3F)s2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is WCOJRAAYXJFNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S2/c1-12-8-9-16(10-13(12)2)26-14(3)18(25)22-19-23-24-20(28-19)27-11-15-6-4-5-7-17(15)21/h4-10,14H,11H2,1-3H3,(H,22,23,25).
What are the key properties of 2-(3,4-dimethylphenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
2-(3,4-dimethylphenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 417.53 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 3594740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).