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

C21H17FN4OS2 — CID 43071680

IUPACN-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-pyrrol-1-ylphenyl)acetamide
SMILESO=C(Cc1ccc(-n2cccc2)cc1)Nc1nnc(SCc2ccc(F)cc2)s1
InChIInChI=1S/C21H17FN4OS2/c22-17-7-3-16(4-8-17)14-28-21-25-24-20(29-21)23-19(27)13-15-5-9-18(10-6-15)26-11-1-2-12-26/h1-12H,13-14H2,(H,23,24,27)
InChIKeyVVQADZRXXXQPMY-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.94
Rot. Bonds7

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

N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-pyrrol-1-ylphenyl)acetamide (PubChem CID 43071680) has the molecular formula C21H17FN4OS2 and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-pyrrol-1-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-pyrrol-1-ylphenyl)acetamide
PubChem CID43071680
Molecular FormulaC21H17FN4OS2
Molecular Weight424.53 g/mol
Exact Mass424.08
IUPAC NameN-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-pyrrol-1-ylphenyl)acetamide
SMILESO=C(Cc1ccc(-n2cccc2)cc1)Nc1nnc(SCc2ccc(F)cc2)s1
InChIInChI=1S/C21H17FN4OS2/c22-17-7-3-16(4-8-17)14-28-21-25-24-20(29-21)23-19(27)13-15-5-9-18(10-6-15)26-11-1-2-12-26/h1-12H,13-14H2,(H,23,24,27)
InChIKeyVVQADZRXXXQPMY-UHFFFAOYSA-N
XLogP4.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.94
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-fluorophenyl)-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 23931767
2-(4-fluorophenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51199298
2-(4-fluorophenyl)-N-[5-[2-(hydroxyamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 42478434
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 18874241
2-(4-bromophenyl)sulfanyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 16549507
2-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4577274
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 3321824
2-(2-fluorophenyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4812592
ethyl 4-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate
CID 40636660
2-(4-fluorophenyl)-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 40827741
3-(3,5-dimethoxyphenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 26694133
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 16557152

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-pyrrol-1-ylphenyl)acetamide?
The IUPAC name of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-pyrrol-1-ylphenyl)acetamide (CID 43071680) is N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-pyrrol-1-ylphenyl)acetamide.
What is the SMILES notation for N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-pyrrol-1-ylphenyl)acetamide?
The canonical SMILES for N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-pyrrol-1-ylphenyl)acetamide is O=C(Cc1ccc(-n2cccc2)cc1)Nc1nnc(SCc2ccc(F)cc2)s1.
What is the InChIKey of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-pyrrol-1-ylphenyl)acetamide?
The InChIKey is VVQADZRXXXQPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4OS2/c22-17-7-3-16(4-8-17)14-28-21-25-24-20(29-21)23-19(27)13-15-5-9-18(10-6-15)26-11-1-2-12-26/h1-12H,13-14H2,(H,23,24,27).
What are the key properties of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-pyrrol-1-ylphenyl)acetamide?
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-pyrrol-1-ylphenyl)acetamide has a molecular weight of 424.53 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-pyrrol-1-ylphenyl)acetamide is sourced from PubChem (CID 43071680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).