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

C21H22N6O2S — CID 17482108

IUPAC3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]propanamide
SMILESCOc1ccc(-c2nc(NC(=O)CCc3c(C)nc4ncnn4c3C)sc2C)cc1
InChIInChI=1S/C21H22N6O2S/c1-12-17(13(2)27-20(24-12)22-11-23-27)9-10-18(28)25-21-26-19(14(3)30-21)15-5-7-16(29-4)8-6-15/h5-8,11H,9-10H2,1-4H3,(H,25,26,28)
InChIKeyAPEMCGUDUNGTDG-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.75
Rot. Bonds6

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

3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]propanamide (PubChem CID 17482108) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]propanamide
PubChem CID17482108
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]propanamide
SMILESCOc1ccc(-c2nc(NC(=O)CCc3c(C)nc4ncnn4c3C)sc2C)cc1
InChIInChI=1S/C21H22N6O2S/c1-12-17(13(2)27-20(24-12)22-11-23-27)9-10-18(28)25-21-26-19(14(3)30-21)15-5-7-16(29-4)8-6-15/h5-8,11H,9-10H2,1-4H3,(H,25,26,28)
InChIKeyAPEMCGUDUNGTDG-UHFFFAOYSA-N
XLogP3.75
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]propanamide (CID 17482108) is 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]propanamide is COc1ccc(-c2nc(NC(=O)CCc3c(C)nc4ncnn4c3C)sc2C)cc1.
What is the InChIKey of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]propanamide?
The InChIKey is APEMCGUDUNGTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-12-17(13(2)27-20(24-12)22-11-23-27)9-10-18(28)25-21-26-19(14(3)30-21)15-5-7-16(29-4)8-6-15/h5-8,11H,9-10H2,1-4H3,(H,25,26,28).
What are the key properties of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]propanamide?
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]propanamide has a molecular weight of 422.51 g/mol, XLogP of 3.75, 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-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 17482108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).