N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide

C14H20N4O3S — CID 5114597

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
SMILESCC(NC(=O)CSc1n[nH]c(=O)[nH]c1=O)C1CC2CCC1C2
InChIInChI=1S/C14H20N4O3S/c1-7(10-5-8-2-3-9(10)4-8)15-11(19)6-22-13-12(20)16-14(21)18-17-13/h7-10H,2-6H2,1H3,(H,15,19)(H2,16,18,20,21)
InChIKeyQYRXYOSFSMCGSU-UHFFFAOYSA-N
MW324.41 g/mol
LogP0.49
Rot. Bonds5

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide (PubChem CID 5114597) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
PubChem CID5114597
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
SMILESCC(NC(=O)CSc1n[nH]c(=O)[nH]c1=O)C1CC2CCC1C2
InChIInChI=1S/C14H20N4O3S/c1-7(10-5-8-2-3-9(10)4-8)15-11(19)6-22-13-12(20)16-14(21)18-17-13/h7-10H,2-6H2,1H3,(H,15,19)(H2,16,18,20,21)
InChIKeyQYRXYOSFSMCGSU-UHFFFAOYSA-N
XLogP0.49
TPSA107.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 50930546
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141518
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]acetamide
CID 98495357
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
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CID 98286234
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 24574345
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 51108120
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 98732017
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 129375120
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide
CID 5150805
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide (CID 5114597) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide is CC(NC(=O)CSc1n[nH]c(=O)[nH]c1=O)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide?
The InChIKey is QYRXYOSFSMCGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3S/c1-7(10-5-8-2-3-9(10)4-8)15-11(19)6-22-13-12(20)16-14(21)18-17-13/h7-10H,2-6H2,1H3,(H,15,19)(H2,16,18,20,21).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide has a molecular weight of 324.41 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 5114597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).