methyl 1-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate

C16H21N5O3S — CID 2457408

About methyl 1-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate

methyl 1-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 2457408) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is methyl 1-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
• PubChem CID: 2457408
• Molecular Formula: C16H21N5O3S
• Molecular Weight: 363.44 g/mol
• Exact Mass: 363.14
• IUPAC Name: methyl 1-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
• SMILES: COC(=O)C1CCN(C(=O)CSc2nc3nc(C)cc(C)n3n2)CC1
• InChI: InChI=1S/C16H21N5O3S/c1-10-8-11(2)21-15(17-10)18-16(19-21)25-9-13(22)20-6-4-12(5-7-20)14(23)24-3/h8,12H,4-7,9H2,1-3H3
• InChIKey: QJMWGJSUTKAJPE-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 89.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.44
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?

The IUPAC name of methyl 1-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate (CID 2457408) is methyl 1-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 1-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CSc2nc3nc(C)cc(C)n3n2)CC1.

What is the InChIKey of methyl 1-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?

The InChIKey is QJMWGJSUTKAJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-10-8-11(2)21-15(17-10)18-16(19-21)25-9-13(22)20-6-4-12(5-7-20)14(23)24-3/h8,12H,4-7,9H2,1-3H3.

What are the key properties of methyl 1-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?

methyl 1-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 363.44 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 2457408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).