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

C14H11N5OS2 — CID 46937369

IUPACN-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2cccnc2)s1)c1cccnc1
InChIInChI=1S/C14H11N5OS2/c20-12(11-4-2-6-16-8-11)17-13-18-19-14(22-13)21-9-10-3-1-5-15-7-10/h1-8H,9H2,(H,17,18,20)
InChIKeyOHNIKGQOEDYEND-UHFFFAOYSA-N
MW329.41 g/mol
LogP2.87
Rot. Bonds5

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

N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (PubChem CID 46937369) has the molecular formula C14H11N5OS2 and a molecular weight of 329.41 g/mol. Its IUPAC name is N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
PubChem CID46937369
Molecular FormulaC14H11N5OS2
Molecular Weight329.41 g/mol
Exact Mass329.04
IUPAC NameN-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2cccnc2)s1)c1cccnc1
InChIInChI=1S/C14H11N5OS2/c20-12(11-4-2-6-16-8-11)17-13-18-19-14(22-13)21-9-10-3-1-5-15-7-10/h1-8H,9H2,(H,17,18,20)
InChIKeyOHNIKGQOEDYEND-UHFFFAOYSA-N
XLogP2.87
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-methyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121029330
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-bromobenzamide
CID 7742213
N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 82058091
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 33166888
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
CID 26175383
methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate
CID 55755780
4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957881
N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
CID 2678901
(3S)-5-oxo-1-phenyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 7162126
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 8800607
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 4081988
5-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 4842058

Frequently Asked Questions

What is the IUPAC name of N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (CID 46937369) is N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is O=C(Nc1nnc(SCc2cccnc2)s1)c1cccnc1.
What is the InChIKey of N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The InChIKey is OHNIKGQOEDYEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5OS2/c20-12(11-4-2-6-16-8-11)17-13-18-19-14(22-13)21-9-10-3-1-5-15-7-10/h1-8H,9H2,(H,17,18,20).
What are the key properties of N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide has a molecular weight of 329.41 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 46937369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).