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

C15H11ClN4OS2 — CID 2102405

IUPACN-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide
SMILESO=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)c1ccccn1
InChIInChI=1S/C15H11ClN4OS2/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)
InChIKeyBVJSYCXOFFLZFZ-UHFFFAOYSA-N
MW362.87 g/mol
LogP4.13
Rot. Bonds5

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

N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide (PubChem CID 2102405) has the molecular formula C15H11ClN4OS2 and a molecular weight of 362.87 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide
PubChem CID2102405
Molecular FormulaC15H11ClN4OS2
Molecular Weight362.87 g/mol
Exact Mass362.01
IUPAC NameN-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide
SMILESO=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)c1ccccn1
InChIInChI=1S/C15H11ClN4OS2/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)
InChIKeyBVJSYCXOFFLZFZ-UHFFFAOYSA-N
XLogP4.13
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.87
LogP ≤ 54.13
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-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide (CID 2102405) is N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide is O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)c1ccccn1.
What is the InChIKey of N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide?
The InChIKey is BVJSYCXOFFLZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4OS2/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-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide?
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide has a molecular weight of 362.87 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 2102405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).