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

C13H12N6OS3 — CID 171355430

IUPAC4-ethyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)Nc1nnc(SCc2ccccn2)s1
InChIInChI=1S/C13H12N6OS3/c1-2-9-10(23-19-16-9)11(20)15-12-17-18-13(22-12)21-7-8-5-3-4-6-14-8/h3-6H,2,7H2,1H3,(H,15,17,20)
InChIKeyBEENJBJEZNNQJA-UHFFFAOYSA-N
MW364.48 g/mol
LogP2.89
Rot. Bonds6

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

4-ethyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide (PubChem CID 171355430) has the molecular formula C13H12N6OS3 and a molecular weight of 364.48 g/mol. Its IUPAC name is 4-ethyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide
PubChem CID171355430
Molecular FormulaC13H12N6OS3
Molecular Weight364.48 g/mol
Exact Mass364.02
IUPAC Name4-ethyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)Nc1nnc(SCc2ccccn2)s1
InChIInChI=1S/C13H12N6OS3/c1-2-9-10(23-19-16-9)11(20)15-12-17-18-13(22-12)21-7-8-5-3-4-6-14-8/h3-6H,2,7H2,1H3,(H,15,17,20)
InChIKeyBEENJBJEZNNQJA-UHFFFAOYSA-N
XLogP2.89
TPSA93.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

4-ethyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide
CID 30582501
2-[[5-[(4-ethylthiadiazole-5-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 65205894
2-[[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
CID 14517181
4-hydroxy-3-methoxy-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
CID 14517173
N-[5-(cyclopentylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-ethylthiadiazole-5-carboxamide
CID 171343250
1-cyclopropyl-3-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 43990855
4-hydroxy-2-oxo-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
CID 54726649
2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole
CID 4069691
1-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 70088684
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
N-(furan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 26027980
N-(2,3-dimethylphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 41479375

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide?
The IUPAC name of 4-ethyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide (CID 171355430) is 4-ethyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide.
What is the SMILES notation for 4-ethyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide?
The canonical SMILES for 4-ethyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide is CCc1nnsc1C(=O)Nc1nnc(SCc2ccccn2)s1.
What is the InChIKey of 4-ethyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide?
The InChIKey is BEENJBJEZNNQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6OS3/c1-2-9-10(23-19-16-9)11(20)15-12-17-18-13(22-12)21-7-8-5-3-4-6-14-8/h3-6H,2,7H2,1H3,(H,15,17,20).
What are the key properties of 4-ethyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide?
4-ethyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide has a molecular weight of 364.48 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide is sourced from PubChem (CID 171355430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).