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

C17H24N6OS2 — CID 1429117

IUPAC1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)CSc2nnc(CSc3ncccn3)n2C)C1
InChIInChI=1S/C17H24N6OS2/c1-12-7-13(2)9-23(8-12)15(24)11-26-17-21-20-14(22(17)3)10-25-16-18-5-4-6-19-16/h4-6,12-13H,7-11H2,1-3H3/t12-,13+
InChIKeyUDRDJNMPCCIVRP-BETUJISGSA-N
MW392.55 g/mol
LogP2.49
Rot. Bonds6

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

1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 1429117) has the molecular formula C17H24N6OS2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID1429117
Molecular FormulaC17H24N6OS2
Molecular Weight392.55 g/mol
Exact Mass392.15
IUPAC Name1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)CSc2nnc(CSc3ncccn3)n2C)C1
InChIInChI=1S/C17H24N6OS2/c1-12-7-13(2)9-23(8-12)15(24)11-26-17-21-20-14(22(17)3)10-25-16-18-5-4-6-19-16/h4-6,12-13H,7-11H2,1-3H3/t12-,13+
InChIKeyUDRDJNMPCCIVRP-BETUJISGSA-N
XLogP2.49
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

N-[[5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide
CID 92644113
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112785226
1-(3,5-dimethylpiperidin-1-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764728
N-[[5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-(4-fluorophenyl)methanesulfonamide
CID 92668704
2-[[4-amino-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 124718788
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7427177
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
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-(3,5-dimethylpiperidin-1-yl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46659895
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2409869
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2528779

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 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) is 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is C[C@@H]1C[C@H](C)CN(C(=O)CSc2nnc(CSc3ncccn3)n2C)C1.
What is the InChIKey of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is UDRDJNMPCCIVRP-BETUJISGSA-N. The full InChI is InChI=1S/C17H24N6OS2/c1-12-7-13(2)9-23(8-12)15(24)11-26-17-21-20-14(22(17)3)10-25-16-18-5-4-6-19-16/h4-6,12-13H,7-11H2,1-3H3/t12-,13+.
What are the key properties of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 392.55 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 1429117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).