N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide

C17H13N5OS2 — CID 31113879

IUPACN-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cn1
InChIInChI=1S/C17H13N5OS2/c1-11-2-7-14(9-19-11)15(23)20-16-21-22-17(25-16)24-10-13-5-3-12(8-18)4-6-13/h2-7,9H,10H2,1H3,(H,20,21,23)
InChIKeyFFFBULQJCDPARK-UHFFFAOYSA-N
MW367.46 g/mol
LogP3.66
Rot. Bonds5

About N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide

N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide (PubChem CID 31113879) has the molecular formula C17H13N5OS2 and a molecular weight of 367.46 g/mol. Its IUPAC name is N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
PubChem CID31113879
Molecular FormulaC17H13N5OS2
Molecular Weight367.46 g/mol
Exact Mass367.06
IUPAC NameN-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cn1
InChIInChI=1S/C17H13N5OS2/c1-11-2-7-14(9-19-11)15(23)20-16-21-22-17(25-16)24-10-13-5-3-12(8-18)4-6-13/h2-7,9H,10H2,1H3,(H,20,21,23)
InChIKeyFFFBULQJCDPARK-UHFFFAOYSA-N
XLogP3.66
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 53.66
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'}

Analyze N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methylpyrazine-2-carboxamide
CID 26184277
2,6-dichloro-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 112766939
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylbenzamide
CID 112766918
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylquinoline-4-carboxamide
CID 2570768
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethylphenyl)acetamide
CID 8912682
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55413708
2,4-dichloro-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 42805391
4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957881
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 29456628
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)sulfanylacetamide
CID 29298321
2-(2-cyanophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 8912753
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 60599667

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide (CID 31113879) is N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide is Cc1ccc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cn1.
What is the InChIKey of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?
The InChIKey is FFFBULQJCDPARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5OS2/c1-11-2-7-14(9-19-11)15(23)20-16-21-22-17(25-16)24-10-13-5-3-12(8-18)4-6-13/h2-7,9H,10H2,1H3,(H,20,21,23).
What are the key properties of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 367.46 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 31113879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).