5-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C17H13FN6OS2 — CID 33358878

IUPAC5-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1nc(C)c(C#N)c(SCc2nnc(C(=O)Nc3ccc(F)cc3)s2)n1
InChIInChI=1S/C17H13FN6OS2/c1-9-13(7-19)16(21-10(2)20-9)26-8-14-23-24-17(27-14)15(25)22-12-5-3-11(18)4-6-12/h3-6H,8H2,1-2H3,(H,22,25)
InChIKeyGAIHGTUFFJDZQB-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.50
Rot. Bonds5

About 5-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 33358878) has the molecular formula C17H13FN6OS2 and a molecular weight of 400.46 g/mol. Its IUPAC name is 5-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID33358878
Molecular FormulaC17H13FN6OS2
Molecular Weight400.46 g/mol
Exact Mass400.06
IUPAC Name5-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1nc(C)c(C#N)c(SCc2nnc(C(=O)Nc3ccc(F)cc3)s2)n1
InChIInChI=1S/C17H13FN6OS2/c1-9-13(7-19)16(21-10(2)20-9)26-8-14-23-24-17(27-14)15(25)22-12-5-3-11(18)4-6-12/h3-6H,8H2,1-2H3,(H,22,25)
InChIKeyGAIHGTUFFJDZQB-UHFFFAOYSA-N
XLogP3.50
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(2,4-difluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 36583151
5-(aminomethyl)-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46318372
N-(4-chlorophenyl)-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227919
N-(4-fluorophenyl)-5-[[(4-methylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100025
5-[(2-fluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 52563359
N-(4-fluorophenyl)-5-[[(4-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099798
5-[[(4-fluorobenzoyl)amino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53099830
5-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55569308
N-(4-fluorophenyl)-5-[(propylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100051
5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46539013
5-[(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55568622
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 38467006

Frequently Asked Questions

What is the IUPAC name of 5-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 33358878) is 5-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1nc(C)c(C#N)c(SCc2nnc(C(=O)Nc3ccc(F)cc3)s2)n1.
What is the InChIKey of 5-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is GAIHGTUFFJDZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6OS2/c1-9-13(7-19)16(21-10(2)20-9)26-8-14-23-24-17(27-14)15(25)22-12-5-3-11(18)4-6-12/h3-6H,8H2,1-2H3,(H,22,25).
What are the key properties of 5-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 33358878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).