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

C21H27N5OS — CID 4823528

IUPACN-[1-(1-adamantyl)ethyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(NC(=O)CSc1n[nH]c(-c2ccncc2)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27N5OS/c1-13(21-9-14-6-15(10-21)8-16(7-14)11-21)23-18(27)12-28-20-24-19(25-26-20)17-2-4-22-5-3-17/h2-5,13-16H,6-12H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyWPSKYGKJKNZMSL-UHFFFAOYSA-N
MW397.55 g/mol
LogP3.68
Rot. Bonds6

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

N-[1-(1-adamantyl)ethyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4823528) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4823528
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC NameN-[1-(1-adamantyl)ethyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(NC(=O)CSc1n[nH]c(-c2ccncc2)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27N5OS/c1-13(21-9-14-6-15(10-21)8-16(7-14)11-21)23-18(27)12-28-20-24-19(25-26-20)17-2-4-22-5-3-17/h2-5,13-16H,6-12H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyWPSKYGKJKNZMSL-UHFFFAOYSA-N
XLogP3.68
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S)-1-(1-adamantyl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7914334
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7722874
N-[1-(1-adamantyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 4991617
N-[1-(4-methylphenyl)propyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4804887
N-[1-(1-adamantyl)ethyl]-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3979500
N-[1-(1-adamantyl)ethyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158505
N-[4-[(2S)-butan-2-yl]phenyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7723760
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7818724
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide
CID 78766128
N-[(1R)-1-(1-adamantyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 7906939
N-[1-(1-adamantyl)ethyl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536259
N-(4-methoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 936817

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4823528) is N-[1-(1-adamantyl)ethyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(NC(=O)CSc1n[nH]c(-c2ccncc2)n1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is WPSKYGKJKNZMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c1-13(21-9-14-6-15(10-21)8-16(7-14)11-21)23-18(27)12-28-20-24-19(25-26-20)17-2-4-22-5-3-17/h2-5,13-16H,6-12H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of N-[1-(1-adamantyl)ethyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[1-(1-adamantyl)ethyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 397.55 g/mol, XLogP of 3.68, 6 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-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4823528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).