N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H22N4O2S — CID 124832736

IUPACN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)nnc1-c1ccco1
InChIInChI=1S/C17H22N4O2S/c1-2-21-16(14-4-3-7-23-14)19-20-17(21)24-10-15(22)18-13-9-11-5-6-12(13)8-11/h3-4,7,11-13H,2,5-6,8-10H2,1H3,(H,18,22)/t11-,12-,13-/m0/s1
InChIKeyWYEWWIGUTTVVEI-AVGNSLFASA-N
MW346.46 g/mol
LogP2.95
Rot. Bonds6

About N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 124832736) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID124832736
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)nnc1-c1ccco1
InChIInChI=1S/C17H22N4O2S/c1-2-21-16(14-4-3-7-23-14)19-20-17(21)24-10-15(22)18-13-9-11-5-6-12(13)8-11/h3-4,7,11-13H,2,5-6,8-10H2,1H3,(H,18,22)/t11-,12-,13-/m0/s1
InChIKeyWYEWWIGUTTVVEI-AVGNSLFASA-N
XLogP2.95
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7951792
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11892784
N-(2-bicyclo[2.2.1]heptanyl)-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 43875227
N-(2-bicyclo[2.2.1]heptanyl)-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 43875228
1-(1-adamantyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4794744
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3149091
2-[3-(furan-2-yl)-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 31026566
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46670788
N-(4-acetamidophenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071854
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 4821918
N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
CID 18159501
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 27929298

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 124832736) is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)nnc1-c1ccco1.
What is the InChIKey of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WYEWWIGUTTVVEI-AVGNSLFASA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-2-21-16(14-4-3-7-23-14)19-20-17(21)24-10-15(22)18-13-9-11-5-6-12(13)8-11/h3-4,7,11-13H,2,5-6,8-10H2,1H3,(H,18,22)/t11-,12-,13-/m0/s1.
What are the key properties of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 346.46 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 124832736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).