1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C17H28N4O3S2 — CID 9379717

IUPAC1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC[C@H]1C[C@H](C)CN(C(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)C1
InChIInChI=1S/C17H28N4O3S2/c1-12-6-13(2)9-21(8-12)16(22)10-25-17-19-18-15(20(17)3)7-14-4-5-26(23,24)11-14/h12-14H,4-11H2,1-3H3/t12-,13-,14-/m0/s1
InChIKeyXDVFPCUBMALXRD-IHRRRGAJSA-N
MW400.57 g/mol
LogP1.39
Rot. Bonds5

About 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 9379717) has the molecular formula C17H28N4O3S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID9379717
Molecular FormulaC17H28N4O3S2
Molecular Weight400.57 g/mol
Exact Mass400.16
IUPAC Name1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC[C@H]1C[C@H](C)CN(C(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)C1
InChIInChI=1S/C17H28N4O3S2/c1-12-6-13(2)9-21(8-12)16(22)10-25-17-19-18-15(20(17)3)7-14-4-5-26(23,24)11-14/h12-14H,4-11H2,1-3H3/t12-,13-,14-/m0/s1
InChIKeyXDVFPCUBMALXRD-IHRRRGAJSA-N
XLogP1.39
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9379716
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9379718
1-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 9379706
1-(3,5-dimethylpiperidin-1-yl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46659895
N-(2-cyanoethyl)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 9379742
2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylethanamine
CID 9379709
(2S)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9379788
(2S)-3-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
CID 9379807
3-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 51237041
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1429117
2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 9389612
(3R)-3-[[4-methyl-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 9379758

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 9379717) is 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is C[C@H]1C[C@H](C)CN(C(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)C1.
What is the InChIKey of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is XDVFPCUBMALXRD-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H28N4O3S2/c1-12-6-13(2)9-21(8-12)16(22)10-25-17-19-18-15(20(17)3)7-14-4-5-26(23,24)11-14/h12-14H,4-11H2,1-3H3/t12-,13-,14-/m0/s1.
What are the key properties of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 400.57 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 9379717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).