7-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C22H24N6OS3 — CID 55772164

About 7-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 55772164) has the molecular formula C22H24N6OS3 and a molecular weight of 484.68 g/mol. Its IUPAC name is 7-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: 7-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• PubChem CID: 55772164
• Molecular Formula: C22H24N6OS3
• Molecular Weight: 484.68 g/mol
• Exact Mass: 484.12
• IUPAC Name: 7-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• SMILES: Cc1nn2c(=O)cc(CSc3nnc(-c4cccs4)n3C(C)C3CC4CCC3C4)nc2s1
• InChI: InChI=1S/C22H24N6OS3/c1-12(17-9-14-5-6-15(17)8-14)27-20(18-4-3-7-30-18)24-25-22(27)31-11-16-10-19(29)28-21(23-16)32-13(2)26-28/h3-4,7,10,12,14-15,17H,5-6,8-9,11H2,1-2H3
• InChIKey: SRPZIWMEGNRZSP-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 77.97 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.68
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The IUPAC name of 7-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 55772164) is 7-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

What is the SMILES notation for 7-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The canonical SMILES for 7-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1nn2c(=O)cc(CSc3nnc(-c4cccs4)n3C(C)C3CC4CCC3C4)nc2s1.

What is the InChIKey of 7-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The InChIKey is SRPZIWMEGNRZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS3/c1-12(17-9-14-5-6-15(17)8-14)27-20(18-4-3-7-30-18)24-25-22(27)31-11-16-10-19(29)28-21(23-16)32-13(2)26-28/h3-4,7,10,12,14-15,17H,5-6,8-9,11H2,1-2H3.

What are the key properties of 7-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

7-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 484.68 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 55772164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).