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

C15H11FN4OS2 — CID 2114858

IUPACN-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide
SMILESO=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccccn1
InChIInChI=1S/C15H11FN4OS2/c16-11-6-4-10(5-7-11)9-22-15-20-19-14(23-15)18-13(21)12-3-1-2-8-17-12/h1-8H,9H2,(H,18,19,21)
InChIKeyUUAUWASBALYUFD-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.62
Rot. Bonds5

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

N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide (PubChem CID 2114858) has the molecular formula C15H11FN4OS2 and a molecular weight of 346.41 g/mol. Its IUPAC name is N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide
PubChem CID2114858
Molecular FormulaC15H11FN4OS2
Molecular Weight346.41 g/mol
Exact Mass346.04
IUPAC NameN-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide
SMILESO=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccccn1
InChIInChI=1S/C15H11FN4OS2/c16-11-6-4-10(5-7-11)9-22-15-20-19-14(23-15)18-13(21)12-3-1-2-8-17-12/h1-8H,9H2,(H,18,19,21)
InChIKeyUUAUWASBALYUFD-UHFFFAOYSA-N
XLogP3.62
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.62
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 N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide (CID 2114858) is N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide is O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccccn1.
What is the InChIKey of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide?
The InChIKey is UUAUWASBALYUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4OS2/c16-11-6-4-10(5-7-11)9-22-15-20-19-14(23-15)18-13(21)12-3-1-2-8-17-12/h1-8H,9H2,(H,18,19,21).
What are the key properties of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide?
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 3.62, 5 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]pyridine-2-carboxamide is sourced from PubChem (CID 2114858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).