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

C19H15FN4OS2 — CID 16874249

IUPACN-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(1H-indol-3-yl)acetamide
SMILESO=C(Cc1c[nH]c2ccccc12)Nc1nnc(SCc2ccccc2F)s1
InChIInChI=1S/C19H15FN4OS2/c20-15-7-3-1-5-12(15)11-26-19-24-23-18(27-19)22-17(25)9-13-10-21-16-8-4-2-6-14(13)16/h1-8,10,21H,9,11H2,(H,22,23,25)
InChIKeyCXAJUDGZBZKROK-UHFFFAOYSA-N
MW398.49 g/mol
LogP4.63
Rot. Bonds6

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

N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(1H-indol-3-yl)acetamide (PubChem CID 16874249) has the molecular formula C19H15FN4OS2 and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(1H-indol-3-yl)acetamide.

Molecular Properties

Compound NameN-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(1H-indol-3-yl)acetamide
PubChem CID16874249
Molecular FormulaC19H15FN4OS2
Molecular Weight398.49 g/mol
Exact Mass398.07
IUPAC NameN-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(1H-indol-3-yl)acetamide
SMILESO=C(Cc1c[nH]c2ccccc12)Nc1nnc(SCc2ccccc2F)s1
InChIInChI=1S/C19H15FN4OS2/c20-15-7-3-1-5-12(15)11-26-19-24-23-18(27-19)22-17(25)9-13-10-21-16-8-4-2-6-14(13)16/h1-8,10,21H,9,11H2,(H,22,23,25)
InChIKeyCXAJUDGZBZKROK-UHFFFAOYSA-N
XLogP4.63
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(1H-indol-3-yl)acetamide?
The IUPAC name of N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(1H-indol-3-yl)acetamide (CID 16874249) is N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(1H-indol-3-yl)acetamide.
What is the SMILES notation for N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(1H-indol-3-yl)acetamide?
The canonical SMILES for N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(1H-indol-3-yl)acetamide is O=C(Cc1c[nH]c2ccccc12)Nc1nnc(SCc2ccccc2F)s1.
What is the InChIKey of N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(1H-indol-3-yl)acetamide?
The InChIKey is CXAJUDGZBZKROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4OS2/c20-15-7-3-1-5-12(15)11-26-19-24-23-18(27-19)22-17(25)9-13-10-21-16-8-4-2-6-14(13)16/h1-8,10,21H,9,11H2,(H,22,23,25).
What are the key properties of N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(1H-indol-3-yl)acetamide?
N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(1H-indol-3-yl)acetamide has a molecular weight of 398.49 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(1H-indol-3-yl)acetamide is sourced from PubChem (CID 16874249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).