2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone

C19H24N6O3S — CID 134063513

IUPAC2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone
SMILESCCn1c(SCC(=O)N2CCN(Cc3cc(C)no3)CC2)nnc1-c1ccco1
InChIInChI=1S/C19H24N6O3S/c1-3-25-18(16-5-4-10-27-16)20-21-19(25)29-13-17(26)24-8-6-23(7-9-24)12-15-11-14(2)22-28-15/h4-5,10-11H,3,6-9,12-13H2,1-2H3
InChIKeyKPKDHTXDUZRWOS-UHFFFAOYSA-N
MW416.51 g/mol
LogP2.29
Rot. Bonds7

About 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone

2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 134063513) has the molecular formula C19H24N6O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone
PubChem CID134063513
Molecular FormulaC19H24N6O3S
Molecular Weight416.51 g/mol
Exact Mass416.16
IUPAC Name2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone
SMILESCCn1c(SCC(=O)N2CCN(Cc3cc(C)no3)CC2)nnc1-c1ccco1
InChIInChI=1S/C19H24N6O3S/c1-3-25-18(16-5-4-10-27-16)20-21-19(25)29-13-17(26)24-8-6-23(7-9-24)12-15-11-14(2)22-28-15/h4-5,10-11H,3,6-9,12-13H2,1-2H3
InChIKeyKPKDHTXDUZRWOS-UHFFFAOYSA-N
XLogP2.29
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 55337895
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 26696092
1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17475779
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55408182
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24566204
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7116654
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4820801
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9294705
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 55493355
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 27929261
4-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2464731
1-[4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55923406

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone (CID 134063513) is 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone is CCn1c(SCC(=O)N2CCN(Cc3cc(C)no3)CC2)nnc1-c1ccco1.
What is the InChIKey of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is KPKDHTXDUZRWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S/c1-3-25-18(16-5-4-10-27-16)20-21-19(25)29-13-17(26)24-8-6-23(7-9-24)12-15-11-14(2)22-28-15/h4-5,10-11H,3,6-9,12-13H2,1-2H3.
What are the key properties of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone?
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 416.51 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134063513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).