N-(2,3-dimethylcyclohexyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H28N4O2S — CID 51165930

IUPACN-(2,3-dimethylcyclohexyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(C)nnc2SCC(=O)NC2CCCC(C)C2C)cc1
InChIInChI=1S/C20H28N4O2S/c1-13-6-5-7-18(14(13)2)21-19(25)12-27-20-23-22-15(3)24(20)16-8-10-17(26-4)11-9-16/h8-11,13-14,18H,5-7,12H2,1-4H3,(H,21,25)
InChIKeyCDIFAVGTZRPQLG-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.62
Rot. Bonds6

About N-(2,3-dimethylcyclohexyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,3-dimethylcyclohexyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 51165930) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylcyclohexyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID51165930
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC NameN-(2,3-dimethylcyclohexyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(C)nnc2SCC(=O)NC2CCCC(C)C2C)cc1
InChIInChI=1S/C20H28N4O2S/c1-13-6-5-7-18(14(13)2)21-19(25)12-27-20-23-22-15(3)24(20)16-8-10-17(26-4)11-9-16/h8-11,13-14,18H,5-7,12H2,1-4H3,(H,21,25)
InChIKeyCDIFAVGTZRPQLG-UHFFFAOYSA-N
XLogP3.62
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2,3-dimethylcyclohexyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 6600841
N-(2,3-dimethylcyclohexyl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16514264
N-(2-methylcyclohexyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4566895
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 3167279
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1005602
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11917002
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 5131069
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 4832445
N-(2-azaspiro[3.4]octan-6-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 166298742
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 112780221
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 2524799
N-[(4-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2671205

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylcyclohexyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dimethylcyclohexyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 51165930) is N-(2,3-dimethylcyclohexyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dimethylcyclohexyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dimethylcyclohexyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(C)nnc2SCC(=O)NC2CCCC(C)C2C)cc1.
What is the InChIKey of N-(2,3-dimethylcyclohexyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CDIFAVGTZRPQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-13-6-5-7-18(14(13)2)21-19(25)12-27-20-23-22-15(3)24(20)16-8-10-17(26-4)11-9-16/h8-11,13-14,18H,5-7,12H2,1-4H3,(H,21,25).
What are the key properties of N-(2,3-dimethylcyclohexyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,3-dimethylcyclohexyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 388.54 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylcyclohexyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 51165930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).