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

C27H38N6OS — CID 22422905

IUPAC2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide
SMILESCCC1CCCCN1CCCNC(=O)CSc1nc2nc(C)c(Cc3ccc(C)cc3)c(C)n2n1
InChIInChI=1S/C27H38N6OS/c1-5-23-9-6-7-15-32(23)16-8-14-28-25(34)18-35-27-30-26-29-20(3)24(21(4)33(26)31-27)17-22-12-10-19(2)11-13-22/h10-13,23H,5-9,14-18H2,1-4H3,(H,28,34)
InChIKeyVMLMDIOVVBTYIN-UHFFFAOYSA-N
MW494.71 g/mol
LogP4.50
Rot. Bonds10

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

2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide (PubChem CID 22422905) has the molecular formula C27H38N6OS and a molecular weight of 494.71 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-(2-ethylpiperidin-1-yl)propyl]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-(2-ethylpiperidin-1-yl)propyl]acetamide
PubChem CID22422905
Molecular FormulaC27H38N6OS
Molecular Weight494.71 g/mol
Exact Mass494.28
IUPAC Name2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide
SMILESCCC1CCCCN1CCCNC(=O)CSc1nc2nc(C)c(Cc3ccc(C)cc3)c(C)n2n1
InChIInChI=1S/C27H38N6OS/c1-5-23-9-6-7-15-32(23)16-8-14-28-25(34)18-35-27-30-26-29-20(3)24(21(4)33(26)31-27)17-22-12-10-19(2)11-13-22/h10-13,23H,5-9,14-18H2,1-4H3,(H,28,34)
InChIKeyVMLMDIOVVBTYIN-UHFFFAOYSA-N
XLogP4.50
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.71
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide with MolForge

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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-(2-ethylpiperidin-1-yl)propyl]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-(2-ethylpiperidin-1-yl)propyl]acetamide (CID 22422905) is 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]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-(2-ethylpiperidin-1-yl)propyl]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-(2-ethylpiperidin-1-yl)propyl]acetamide is CCC1CCCCN1CCCNC(=O)CSc1nc2nc(C)c(Cc3ccc(C)cc3)c(C)n2n1.
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-(2-ethylpiperidin-1-yl)propyl]acetamide?
The InChIKey is VMLMDIOVVBTYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6OS/c1-5-23-9-6-7-15-32(23)16-8-14-28-25(34)18-35-27-30-26-29-20(3)24(21(4)33(26)31-27)17-22-12-10-19(2)11-13-22/h10-13,23H,5-9,14-18H2,1-4H3,(H,28,34).
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-(2-ethylpiperidin-1-yl)propyl]acetamide?
2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide has a molecular weight of 494.71 g/mol, XLogP of 4.50, 10 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-(2-ethylpiperidin-1-yl)propyl]acetamide is sourced from PubChem (CID 22422905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).