N-[1-(1-adamantyl)ethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C28H33N5OS — CID 16534057

IUPACN-[1-(1-adamantyl)ethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1-n1c(SCC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)nnc1-c1cccnc1
InChIInChI=1S/C28H33N5OS/c1-18-6-3-4-8-24(18)33-26(23-7-5-9-29-16-23)31-32-27(33)35-17-25(34)30-19(2)28-13-20-10-21(14-28)12-22(11-20)15-28/h3-9,16,19-22H,10-15,17H2,1-2H3,(H,30,34)
InChIKeyZECYLCSVWNOBPX-UHFFFAOYSA-N
MW487.67 g/mol
LogP5.45
Rot. Bonds7

About N-[1-(1-adamantyl)ethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[1-(1-adamantyl)ethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16534057) has the molecular formula C28H33N5OS and a molecular weight of 487.67 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16534057
Molecular FormulaC28H33N5OS
Molecular Weight487.67 g/mol
Exact Mass487.24
IUPAC NameN-[1-(1-adamantyl)ethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1-n1c(SCC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)nnc1-c1cccnc1
InChIInChI=1S/C28H33N5OS/c1-18-6-3-4-8-24(18)33-26(23-7-5-9-29-16-23)31-32-27(33)35-17-25(34)30-19(2)28-13-20-10-21(14-28)12-22(11-20)15-28/h3-9,16,19-22H,10-15,17H2,1-2H3,(H,30,34)
InChIKeyZECYLCSVWNOBPX-UHFFFAOYSA-N
XLogP5.45
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(1-adamantyl)ethyl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536259
N-(dicyclopropylmethyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30982915
N-(1-adamantyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4876959
N-(3-methylbutyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2604325
1-(1-adamantyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3423474
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2360333
N-(3-bromophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16534098
2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2604312
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3262060
N-(3,4-dimethoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16534113
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16534024
N-cyclopropyl-3-[[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 46668683

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16534057) is N-[1-(1-adamantyl)ethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccccc1-n1c(SCC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)nnc1-c1cccnc1.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZECYLCSVWNOBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5OS/c1-18-6-3-4-8-24(18)33-26(23-7-5-9-29-16-23)31-32-27(33)35-17-25(34)30-19(2)28-13-20-10-21(14-28)12-22(11-20)15-28/h3-9,16,19-22H,10-15,17H2,1-2H3,(H,30,34).
What are the key properties of N-[1-(1-adamantyl)ethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[1-(1-adamantyl)ethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 487.67 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16534057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).