N-[1-(1-adamantyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C19H30N4O2S — CID 4874818

IUPACN-[1-(1-adamantyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)n[nH]c1=O
InChIInChI=1S/C19H30N4O2S/c1-3-4-23-17(25)21-22-18(23)26-11-16(24)20-12(2)19-8-13-5-14(9-19)7-15(6-13)10-19/h12-15H,3-11H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyDJAIJZLRPYXUNA-UHFFFAOYSA-N
MW378.54 g/mol
LogP2.79
Rot. Bonds7

About N-[1-(1-adamantyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[1-(1-adamantyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4874818) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4874818
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC NameN-[1-(1-adamantyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)n[nH]c1=O
InChIInChI=1S/C19H30N4O2S/c1-3-4-23-17(25)21-22-18(23)26-11-16(24)20-12(2)19-8-13-5-14(9-19)7-15(6-13)10-19/h12-15H,3-11H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyDJAIJZLRPYXUNA-UHFFFAOYSA-N
XLogP2.79
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-(1-adamantyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-(4-methylcyclohexyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8628926
N-(1-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7455842
N-(2-methylcyclohexyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9551927
N-[1-(1-adamantyl)ethyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3000084
N-(1-adamantylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4826130
N-[(1S,2R)-2-methylcyclohexyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2576490
N-[(1R,2R)-2-methylcyclohexyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2576658
N-[(1S,2S)-2-methylcyclohexyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2576661
N-[(1R,2S)-2-methylcyclohexyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2576664
N-[(1S)-1-(1-adamantyl)ethyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7112416
N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7112417
N-(2-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7455487

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4874818) is N-[1-(1-adamantyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)n[nH]c1=O.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is DJAIJZLRPYXUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S/c1-3-4-23-17(25)21-22-18(23)26-11-16(24)20-12(2)19-8-13-5-14(9-19)7-15(6-13)10-19/h12-15H,3-11H2,1-2H3,(H,20,24)(H,21,25).
What are the key properties of N-[1-(1-adamantyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[1-(1-adamantyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 378.54 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4874818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).