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

C26H36N6OS — CID 22422944

IUPAC2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide
SMILESCCC1CCCCN1CCCNC(=O)CSc1nc2nc(C)c(Cc3ccccc3)c(C)n2n1
InChIInChI=1S/C26H36N6OS/c1-4-22-13-8-9-15-31(22)16-10-14-27-24(33)18-34-26-29-25-28-19(2)23(20(3)32(25)30-26)17-21-11-6-5-7-12-21/h5-7,11-12,22H,4,8-10,13-18H2,1-3H3,(H,27,33)
InChIKeyHDDRMYWFMWAQAN-UHFFFAOYSA-N
MW480.68 g/mol
LogP4.19
Rot. Bonds10

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

2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide (PubChem CID 22422944) has the molecular formula C26H36N6OS and a molecular weight of 480.68 g/mol. Its IUPAC name is 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide
PubChem CID22422944
Molecular FormulaC26H36N6OS
Molecular Weight480.68 g/mol
Exact Mass480.27
IUPAC Name2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide
SMILESCCC1CCCCN1CCCNC(=O)CSc1nc2nc(C)c(Cc3ccccc3)c(C)n2n1
InChIInChI=1S/C26H36N6OS/c1-4-22-13-8-9-15-31(22)16-10-14-27-24(33)18-34-26-29-25-28-19(2)23(20(3)32(25)30-26)17-21-11-6-5-7-12-21/h5-7,11-12,22H,4,8-10,13-18H2,1-3H3,(H,27,33)
InChIKeyHDDRMYWFMWAQAN-UHFFFAOYSA-N
XLogP4.19
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.68
LogP ≤ 54.19
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-(3,4-Dihydro-2H-quinolin-1-yl)-2-[5-(4,6-dimethyl-pyrimidin-2-ylsulfanylmethyl)-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 654672
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
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
5,7-dimethyl-N-phenethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2451992
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2479979

Frequently Asked Questions

What is the IUPAC name of 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide?
The IUPAC name of 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide (CID 22422944) is 2-[(6-benzyl-5,7-dimethyl-[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-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide?
The canonical SMILES for 2-[(6-benzyl-5,7-dimethyl-[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(Cc3ccccc3)c(C)n2n1.
What is the InChIKey of 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide?
The InChIKey is HDDRMYWFMWAQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6OS/c1-4-22-13-8-9-15-31(22)16-10-14-27-24(33)18-34-26-29-25-28-19(2)23(20(3)32(25)30-26)17-21-11-6-5-7-12-21/h5-7,11-12,22H,4,8-10,13-18H2,1-3H3,(H,27,33).
What are the key properties of 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide?
2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide has a molecular weight of 480.68 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide is sourced from PubChem (CID 22422944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).