methyl 2-benzylsulfanyl-5-methyl-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C28H31N5O4S — CID 135792875

About methyl 2-benzylsulfanyl-5-methyl-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

methyl 2-benzylsulfanyl-5-methyl-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135792875) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is methyl 2-benzylsulfanyl-5-methyl-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-benzylsulfanyl-5-methyl-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135792875
• Molecular Formula: C28H31N5O4S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.21
• IUPAC Name: methyl 2-benzylsulfanyl-5-methyl-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1ccc(OCC(=O)N2CCCCC2)cc1
• InChI: InChI=1S/C28H31N5O4S/c1-19-24(26(35)36-2)25(33-27(29-19)30-28(31-33)38-18-20-9-5-3-6-10-20)21-11-13-22(14-12-21)37-17-23(34)32-15-7-4-8-16-32/h3,5-6,9-14,25H,4,7-8,15-18H2,1-2H3,(H,29,30,31)
• InChIKey: JHNWCQCXVSOJAO-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzylsulfanyl-5-methyl-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 2-benzylsulfanyl-5-methyl-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135792875) is methyl 2-benzylsulfanyl-5-methyl-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 2-benzylsulfanyl-5-methyl-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 2-benzylsulfanyl-5-methyl-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1ccc(OCC(=O)N2CCCCC2)cc1.

What is the InChIKey of methyl 2-benzylsulfanyl-5-methyl-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is JHNWCQCXVSOJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-19-24(26(35)36-2)25(33-27(29-19)30-28(31-33)38-18-20-9-5-3-6-10-20)21-11-13-22(14-12-21)37-17-23(34)32-15-7-4-8-16-32/h3,5-6,9-14,25H,4,7-8,15-18H2,1-2H3,(H,29,30,31).

What are the key properties of methyl 2-benzylsulfanyl-5-methyl-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

methyl 2-benzylsulfanyl-5-methyl-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 533.65 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-benzylsulfanyl-5-methyl-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135792875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).