2-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide

C25H33N5O2S — CID 6495626

IUPAC2-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2nnc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)n2C)cc1C
InChIInChI=1S/C25H33N5O2S/c1-15-4-5-20(6-16(15)2)26-22(31)10-21-28-29-24(30(21)3)33-14-23(32)27-25-11-17-7-18(12-25)9-19(8-17)13-25/h4-6,17-19H,7-14H2,1-3H3,(H,26,31)(H,27,32)
InChIKeyCYOABJSXUOVJRG-UHFFFAOYSA-N
MW467.64 g/mol
LogP3.79
Rot. Bonds7

About 2-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide

2-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 6495626) has the molecular formula C25H33N5O2S and a molecular weight of 467.64 g/mol. Its IUPAC name is 2-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
PubChem CID6495626
Molecular FormulaC25H33N5O2S
Molecular Weight467.64 g/mol
Exact Mass467.24
IUPAC Name2-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2nnc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)n2C)cc1C
InChIInChI=1S/C25H33N5O2S/c1-15-4-5-20(6-16(15)2)26-22(31)10-21-28-29-24(30(21)3)33-14-23(32)27-25-11-17-7-18(12-25)9-19(8-17)13-25/h4-6,17-19H,7-14H2,1-3H3,(H,26,31)(H,27,32)
InChIKeyCYOABJSXUOVJRG-UHFFFAOYSA-N
XLogP3.79
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethylphenyl)-2-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3344559
2-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 3964467
N-(3,4-dichlorophenyl)-2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 126363833
N-(3,4-dimethylphenyl)-2-[4-methyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 4023167
2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
CID 4555219
N-(3,4-dimethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3275671
N-(3,4-dimethylphenyl)-2-[4-methyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3616522
2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 2223236
2-[5-[2-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 6497825
N-(3,4-dimethylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 3164752
N-(1-adamantyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495720
N-(3,4-dimethylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3765068

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide (CID 6495626) is 2-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)Cc2nnc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)n2C)cc1C.
What is the InChIKey of 2-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is CYOABJSXUOVJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2S/c1-15-4-5-20(6-16(15)2)26-22(31)10-21-28-29-24(30(21)3)33-14-23(32)27-25-11-17-7-18(12-25)9-19(8-17)13-25/h4-6,17-19H,7-14H2,1-3H3,(H,26,31)(H,27,32).
What are the key properties of 2-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide?
2-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 467.64 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 6495626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).