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

C24H31N5OS — CID 92654730

IUPAC2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
SMILESCc1nc2nc(SCC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)nn2c(C)c1Cc1ccccc1
InChIInChI=1S/C24H31N5OS/c1-15-9-8-12-21(16(15)2)26-22(30)14-31-24-27-23-25-17(3)20(18(4)29(23)28-24)13-19-10-6-5-7-11-19/h5-7,10-11,15-16,21H,8-9,12-14H2,1-4H3,(H,26,30)/t15-,16-,21-/m1/s1
InChIKeyZTNJHMYUYRLVOU-WHSLLNHNSA-N
MW437.61 g/mol
LogP4.36
Rot. Bonds6

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

2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide (PubChem CID 92654730) has the molecular formula C24H31N5OS and a molecular weight of 437.61 g/mol. Its IUPAC name is 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
PubChem CID92654730
Molecular FormulaC24H31N5OS
Molecular Weight437.61 g/mol
Exact Mass437.22
IUPAC Name2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
SMILESCc1nc2nc(SCC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)nn2c(C)c1Cc1ccccc1
InChIInChI=1S/C24H31N5OS/c1-15-9-8-12-21(16(15)2)26-22(30)14-31-24-27-23-25-17(3)20(18(4)29(23)28-24)13-19-10-6-5-7-11-19/h5-7,10-11,15-16,21H,8-9,12-14H2,1-4H3,(H,26,30)/t15-,16-,21-/m1/s1
InChIKeyZTNJHMYUYRLVOU-WHSLLNHNSA-N
XLogP4.36
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide with MolForge

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Related Compounds

N-(2,3-dimethylcyclohexyl)-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
CID 15997097
2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-cyclooctylacetamide
CID 22422933
N-cyclooctyl-2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
CID 22422886
N-cyclopropyl-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
CID 15995146
N-(2,3-dimethylcyclohexyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 4099833
2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 4072420
2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 3278867
2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
CID 4077165
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 51889059
N-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 40818965
2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4060915
2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-[[2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetyl]amino]propyl]acetamide
CID 46846222

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-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
The IUPAC name of 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide (CID 92654730) is 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]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-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
The canonical SMILES for 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide is Cc1nc2nc(SCC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)nn2c(C)c1Cc1ccccc1.
What is the InChIKey of 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
The InChIKey is ZTNJHMYUYRLVOU-WHSLLNHNSA-N. The full InChI is InChI=1S/C24H31N5OS/c1-15-9-8-12-21(16(15)2)26-22(30)14-31-24-27-23-25-17(3)20(18(4)29(23)28-24)13-19-10-6-5-7-11-19/h5-7,10-11,15-16,21H,8-9,12-14H2,1-4H3,(H,26,30)/t15-,16-,21-/m1/s1.
What are the key properties of 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide has a molecular weight of 437.61 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide is sourced from PubChem (CID 92654730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).