N-[(1R)-1-(1-adamantyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

C21H29N5OS — CID 7906939

About N-[(1R)-1-(1-adamantyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

N-[(1R)-1-(1-adamantyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 7906939) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is N-[(1R)-1-(1-adamantyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(1-adamantyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
• PubChem CID: 7906939
• Molecular Formula: C21H29N5OS
• Molecular Weight: 399.56 g/mol
• Exact Mass: 399.21
• IUPAC Name: N-[(1R)-1-(1-adamantyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
• SMILES: Cc1cc(C)n2c(SCC(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)nnc2n1
• InChI: InChI=1S/C21H29N5OS/c1-12-4-13(2)26-19(22-12)24-25-20(26)28-11-18(27)23-14(3)21-8-15-5-16(9-21)7-17(6-15)10-21/h4,14-17H,5-11H2,1-3H3,(H,23,27)/t14-,15?,16?,17?,21?/m1/s1
• InChIKey: BGJMQLKAQMUBFH-LFPRZYRFSA-N
• XLogP: 3.55
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.56
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 7906939) is N-[(1R)-1-(1-adamantyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(1R)-1-(1-adamantyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(1R)-1-(1-adamantyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is Cc1cc(C)n2c(SCC(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)nnc2n1.

What is the InChIKey of N-[(1R)-1-(1-adamantyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

The InChIKey is BGJMQLKAQMUBFH-LFPRZYRFSA-N. The full InChI is InChI=1S/C21H29N5OS/c1-12-4-13(2)26-19(22-12)24-25-20(26)28-11-18(27)23-14(3)21-8-15-5-16(9-21)7-17(6-15)10-21/h4,14-17H,5-11H2,1-3H3,(H,23,27)/t14-,15?,16?,17?,21?/m1/s1.

What are the key properties of N-[(1R)-1-(1-adamantyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

N-[(1R)-1-(1-adamantyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 399.56 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(1-adamantyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7906939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).