3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]propanamide

C22H24N6OS2 — CID 16562158

IUPAC3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]propanamide
SMILESCSc1nc2nc(C)c(CCC(=O)Nc3nc(-c4cc(C)ccc4C)cs3)c(C)n2n1
InChIInChI=1S/C22H24N6OS2/c1-12-6-7-13(2)17(10-12)18-11-31-21(24-18)25-19(29)9-8-16-14(3)23-20-26-22(30-5)27-28(20)15(16)4/h6-7,10-11H,8-9H2,1-5H3,(H,24,25,29)
InChIKeyCNJWUWMCUBXSIC-UHFFFAOYSA-N
MW452.61 g/mol
LogP4.77
Rot. Bonds6

About 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]propanamide

3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 16562158) has the molecular formula C22H24N6OS2 and a molecular weight of 452.61 g/mol. Its IUPAC name is 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID16562158
Molecular FormulaC22H24N6OS2
Molecular Weight452.61 g/mol
Exact Mass452.15
IUPAC Name3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]propanamide
SMILESCSc1nc2nc(C)c(CCC(=O)Nc3nc(-c4cc(C)ccc4C)cs3)c(C)n2n1
InChIInChI=1S/C22H24N6OS2/c1-12-6-7-13(2)17(10-12)18-11-31-21(24-18)25-19(29)9-8-16-14(3)23-20-26-22(30-5)27-28(20)15(16)4/h6-7,10-11H,8-9H2,1-5H3,(H,24,25,29)
InChIKeyCNJWUWMCUBXSIC-UHFFFAOYSA-N
XLogP4.77
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 9142256
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-methylsulfanylphenyl)propanamide
CID 42370444
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 735052
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 46632424
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,5-dimethylphenyl)acetamide
CID 9042609
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 8777750
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 16562121
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide
CID 42933473
N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 17492513
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 24667649
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-ethylphenyl)propanamide
CID 7603292
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 27826514

Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]propanamide (CID 16562158) is 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]propanamide is CSc1nc2nc(C)c(CCC(=O)Nc3nc(-c4cc(C)ccc4C)cs3)c(C)n2n1.
What is the InChIKey of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is CNJWUWMCUBXSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS2/c1-12-6-7-13(2)17(10-12)18-11-31-21(24-18)25-19(29)9-8-16-14(3)23-20-26-22(30-5)27-28(20)15(16)4/h6-7,10-11H,8-9H2,1-5H3,(H,24,25,29).
What are the key properties of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]propanamide?
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 452.61 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 16562158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).