(3R)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylpiperidin-2-one

C15H20N4O2S — CID 125420911

IUPAC(3R)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylpiperidin-2-one
SMILESCCn1c(SC[C@@H]2CCCN(C)C2=O)nnc1-c1ccco1
InChIInChI=1S/C15H20N4O2S/c1-3-19-13(12-7-5-9-21-12)16-17-15(19)22-10-11-6-4-8-18(2)14(11)20/h5,7,9,11H,3-4,6,8,10H2,1-2H3/t11-/m0/s1
InChIKeyPYJGLCYCARTDSY-NSHDSACASA-N
MW320.42 g/mol
LogP2.52
Rot. Bonds5

About (3R)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylpiperidin-2-one

(3R)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylpiperidin-2-one (PubChem CID 125420911) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is (3R)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name(3R)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylpiperidin-2-one
PubChem CID125420911
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name(3R)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylpiperidin-2-one
SMILESCCn1c(SC[C@@H]2CCCN(C)C2=O)nnc1-c1ccco1
InChIInChI=1S/C15H20N4O2S/c1-3-19-13(12-7-5-9-21-12)16-17-15(19)22-10-11-6-4-8-18(2)14(11)20/h5,7,9,11H,3-4,6,8,10H2,1-2H3/t11-/m0/s1
InChIKeyPYJGLCYCARTDSY-NSHDSACASA-N
XLogP2.52
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylpiperidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylpiperidin-2-one
CID 126796455
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7116654
3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one
CID 122149418
3-(1,3-dioxolan-4-ylmethylsulfanyl)-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 154760904
1-(2,6-dimethylpiperidin-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 21373696
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
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-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 55890314
3-butylsulfanyl-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 78812877
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethylazanium
CID 2428335
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7951792
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 644745

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylpiperidin-2-one?
The IUPAC name of (3R)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylpiperidin-2-one (CID 125420911) is (3R)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylpiperidin-2-one.
What is the SMILES notation for (3R)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylpiperidin-2-one?
The canonical SMILES for (3R)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylpiperidin-2-one is CCn1c(SC[C@@H]2CCCN(C)C2=O)nnc1-c1ccco1.
What is the InChIKey of (3R)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylpiperidin-2-one?
The InChIKey is PYJGLCYCARTDSY-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-3-19-13(12-7-5-9-21-12)16-17-15(19)22-10-11-6-4-8-18(2)14(11)20/h5,7,9,11H,3-4,6,8,10H2,1-2H3/t11-/m0/s1.
What are the key properties of (3R)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylpiperidin-2-one?
(3R)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylpiperidin-2-one has a molecular weight of 320.42 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylpiperidin-2-one is sourced from PubChem (CID 125420911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).