2-(4-tert-butylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

C21H22FN3O2S2 — CID 1032995

IUPAC2-(4-tert-butylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)Nc2nnc(SCc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C21H22FN3O2S2/c1-21(2,3)15-6-10-17(11-7-15)27-12-18(26)23-19-24-25-20(29-19)28-13-14-4-8-16(22)9-5-14/h4-11H,12-13H2,1-3H3,(H,23,24,26)
InChIKeyGADROJHQYVYOAG-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.28
Rot. Bonds7

About 2-(4-tert-butylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(4-tert-butylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 1032995) has the molecular formula C21H22FN3O2S2 and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID1032995
Molecular FormulaC21H22FN3O2S2
Molecular Weight431.56 g/mol
Exact Mass431.11
IUPAC Name2-(4-tert-butylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)Nc2nnc(SCc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C21H22FN3O2S2/c1-21(2,3)15-6-10-17(11-7-15)27-12-18(26)23-19-24-25-20(29-19)28-13-14-4-8-16(22)9-5-14/h4-11H,12-13H2,1-3H3,(H,23,24,26)
InChIKeyGADROJHQYVYOAG-UHFFFAOYSA-N
XLogP5.28
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.28
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

N-{5-[(E)-2-(4-Methoxy-phenyl)-vinyl]-[1,3,4]thiadiazol-2-yl}-2-m-tolyloxy-acetamide
CID 6172639
N-{5-[(E)-2-(4-Methoxy-phenyl)-vinyl]-[1,3,4]thiadiazol-2-yl}-2-p-tolyloxy-acetamide
CID 6230690
N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-2-(2-naphthyloxy)acetamide
CID 898673
2-naphthalen-2-yloxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2092314
N-{5-[(E)-2-(4-Methoxy-phenyl)-vinyl]-[1,3,4]thiadiazol-2-yl}-2-phenoxy-acetamide
CID 6054553
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(1-naphthyloxy)acetamide
CID 2092999
2-(4-chlorophenoxy)-N-(5-((3-(trifluoromethyl)benzyl)thio)-1,3,4-thiadiazol-2-yl)acetamide
CID 4445162
2-(2-tert-butyl-4-methylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 2062161
2-(3-methyl-4-propan-2-ylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2243984
N-(5-((4-bromobenzyl)thio)-1,3,4-thiadiazol-2-yl)-2-phenoxyacetamide
CID 3548946
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenoxy)acetamide
CID 4380924
N-[5-(2-fluorobenzyl)-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide
CID 784939

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 1032995) is 2-(4-tert-butylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is CC(C)(C)c1ccc(OCC(=O)Nc2nnc(SCc3ccc(F)cc3)s2)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is GADROJHQYVYOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S2/c1-21(2,3)15-6-10-17(11-7-15)27-12-18(26)23-19-24-25-20(29-19)28-13-14-4-8-16(22)9-5-14/h4-11H,12-13H2,1-3H3,(H,23,24,26).
What are the key properties of 2-(4-tert-butylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(4-tert-butylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 431.56 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 1032995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).