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

C20H27N5O2S — CID 4812172

IUPACN-[1-(1-adamantyl)ethyl]-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(NC(=O)CSc1nnc(-c2ccco2)n1N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27N5O2S/c1-12(20-8-13-5-14(9-20)7-15(6-13)10-20)22-17(26)11-28-19-24-23-18(25(19)21)16-3-2-4-27-16/h2-4,12-15H,5-11,21H2,1H3,(H,22,26)
InChIKeyJAQKVWBOIRJWJG-UHFFFAOYSA-N
MW401.54 g/mol
LogP3.07
Rot. Bonds6

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

N-[1-(1-adamantyl)ethyl]-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4812172) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4812172
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC NameN-[1-(1-adamantyl)ethyl]-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(NC(=O)CSc1nnc(-c2ccco2)n1N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27N5O2S/c1-12(20-8-13-5-14(9-20)7-15(6-13)10-20)22-17(26)11-28-19-24-23-18(25(19)21)16-3-2-4-27-16/h2-4,12-15H,5-11,21H2,1H3,(H,22,26)
InChIKeyJAQKVWBOIRJWJG-UHFFFAOYSA-N
XLogP3.07
TPSA98.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[1-(1-adamantyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16513589
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 7638048
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
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7273135
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]acetamide
CID 7637920
N-[(1S)-1-(1-adamantyl)ethyl]-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7421019
N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7509316
N-[1-(1-adamantyl)ethyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16538102
ethyl N-[2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 4852588
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

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4812172) is N-[1-(1-adamantyl)ethyl]-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(NC(=O)CSc1nnc(-c2ccco2)n1N)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JAQKVWBOIRJWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-12(20-8-13-5-14(9-20)7-15(6-13)10-20)22-17(26)11-28-19-24-23-18(25(19)21)16-3-2-4-27-16/h2-4,12-15H,5-11,21H2,1H3,(H,22,26).
What are the key properties of N-[1-(1-adamantyl)ethyl]-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[1-(1-adamantyl)ethyl]-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 401.54 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4812172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).