2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-piperidin-1-ylpropyl)acetamide

C25H34N6OS — CID 22422904

IUPAC2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-piperidin-1-ylpropyl)acetamide
SMILESCc1ccc(Cc2c(C)nc3nc(SCC(=O)NCCCN4CCCCC4)nn3c2C)cc1
InChIInChI=1S/C25H34N6OS/c1-18-8-10-21(11-9-18)16-22-19(2)27-24-28-25(29-31(24)20(22)3)33-17-23(32)26-12-7-15-30-13-5-4-6-14-30/h8-11H,4-7,12-17H2,1-3H3,(H,26,32)
InChIKeyZEIMXTUOHJRXRT-UHFFFAOYSA-N
MW466.66 g/mol
LogP3.72
Rot. Bonds9

About 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-piperidin-1-ylpropyl)acetamide

2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-piperidin-1-ylpropyl)acetamide (PubChem CID 22422904) has the molecular formula C25H34N6OS and a molecular weight of 466.66 g/mol. Its IUPAC name is 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-piperidin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-piperidin-1-ylpropyl)acetamide
PubChem CID22422904
Molecular FormulaC25H34N6OS
Molecular Weight466.66 g/mol
Exact Mass466.25
IUPAC Name2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-piperidin-1-ylpropyl)acetamide
SMILESCc1ccc(Cc2c(C)nc3nc(SCC(=O)NCCCN4CCCCC4)nn3c2C)cc1
InChIInChI=1S/C25H34N6OS/c1-18-8-10-21(11-9-18)16-22-19(2)27-24-28-25(29-31(24)20(22)3)33-17-23(32)26-12-7-15-30-13-5-4-6-14-30/h8-11H,4-7,12-17H2,1-3H3,(H,26,32)
InChIKeyZEIMXTUOHJRXRT-UHFFFAOYSA-N
XLogP3.72
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.66
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 5076223
2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2550341
N-(3,5-dimethylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 2587228
N-benzyl-3-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]propanamide
CID 4117175
1-[(E)-3-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]prop-2-enyl]piperazin-2-one
CID 68378958
3-[4-[(2-Ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1-piperazin-1-ylpropan-1-one
CID 68379165
2-{[5,7-dimethyl-6-(4-methylbenzyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thio}-N-(2-piperazin-1-ylethyl)acetamide
CID 49800087
1-(6-Benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-piperidine-4-carboxylic acid cyclopentylamide
CID 653485
2-({5,7-Dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}sulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1249322
2-(5-Amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-ylsulfanyl)-N-phenyl-acetamide
CID 1434077
1-(2,3-Dihydroindol-1-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 2587226
6-Benzyl-5,7-dimethyl-2-[(2-morpholin-4-yl-2-oxoethyl)thio][1,2,4]triazolo[1,5-a]pyrimidine
CID 3242420

Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-piperidin-1-ylpropyl)acetamide?
The IUPAC name of 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-piperidin-1-ylpropyl)acetamide (CID 22422904) is 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-piperidin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-piperidin-1-ylpropyl)acetamide?
The canonical SMILES for 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-piperidin-1-ylpropyl)acetamide is Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCCCN4CCCCC4)nn3c2C)cc1.
What is the InChIKey of 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-piperidin-1-ylpropyl)acetamide?
The InChIKey is ZEIMXTUOHJRXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6OS/c1-18-8-10-21(11-9-18)16-22-19(2)27-24-28-25(29-31(24)20(22)3)33-17-23(32)26-12-7-15-30-13-5-4-6-14-30/h8-11H,4-7,12-17H2,1-3H3,(H,26,32).
What are the key properties of 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-piperidin-1-ylpropyl)acetamide?
2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-piperidin-1-ylpropyl)acetamide has a molecular weight of 466.66 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-piperidin-1-ylpropyl)acetamide is sourced from PubChem (CID 22422904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).