N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C17H26N4OS — CID 7509316

IUPACN-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC[C@@H](NC(=O)CSc1nncn1C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26N4OS/c1-11(19-15(22)9-23-16-20-18-10-21(16)2)17-6-12-3-13(7-17)5-14(4-12)8-17/h10-14H,3-9H2,1-2H3,(H,19,22)/t11-,12?,13?,14?,17?/m1/s1
InChIKeyOTQXVSJWKZNIQU-SFCYXTAJSA-N
MW334.49 g/mol
LogP2.63
Rot. Bonds5

About N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7509316) has the molecular formula C17H26N4OS and a molecular weight of 334.49 g/mol. Its IUPAC name is N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7509316
Molecular FormulaC17H26N4OS
Molecular Weight334.49 g/mol
Exact Mass334.18
IUPAC NameN-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC[C@@H](NC(=O)CSc1nncn1C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26N4OS/c1-11(19-15(22)9-23-16-20-18-10-21(16)2)17-6-12-3-13(7-17)5-14(4-12)8-17/h10-14H,3-9H2,1-2H3,(H,19,22)/t11-,12?,13?,14?,17?/m1/s1
InChIKeyOTQXVSJWKZNIQU-SFCYXTAJSA-N
XLogP2.63
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(1-adamantyl)ethyl]-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7421019
N-(1-adamantylcarbamoyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7866608
N-[(1S)-1-(1-adamantyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558331
N-[(1R)-1-(1-adamantyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558332
N-[1-(1-adamantyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 4991617
N-[1-(1-adamantyl)ethyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16538102
N-(5-methylhexan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46608691
N-[1-(1-adamantyl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18776566
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-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4812172
N-[(1R)-1-(1-adamantyl)ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7674344
N-[1-(1-adamantyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16513589

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7509316) is N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C[C@@H](NC(=O)CSc1nncn1C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is OTQXVSJWKZNIQU-SFCYXTAJSA-N. The full InChI is InChI=1S/C17H26N4OS/c1-11(19-15(22)9-23-16-20-18-10-21(16)2)17-6-12-3-13(7-17)5-14(4-12)8-17/h10-14H,3-9H2,1-2H3,(H,19,22)/t11-,12?,13?,14?,17?/m1/s1.
What are the key properties of N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 334.49 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7509316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).