1-(2,6-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C17H24N6OS2 — CID 645198

IUPAC1-(2,6-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC1CCCC(C)N1C(=O)CSc1nnc(CSc2ncccn2)n1C
InChIInChI=1S/C17H24N6OS2/c1-12-6-4-7-13(2)23(12)15(24)11-26-17-21-20-14(22(17)3)10-25-16-18-8-5-9-19-16/h5,8-9,12-13H,4,6-7,10-11H2,1-3H3
InChIKeyDCQOHLFHWOQBPJ-UHFFFAOYSA-N
MW392.55 g/mol
LogP2.78
Rot. Bonds6

About 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,6-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 645198) has the molecular formula C17H24N6OS2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,6-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID645198
Molecular FormulaC17H24N6OS2
Molecular Weight392.55 g/mol
Exact Mass392.15
IUPAC Name1-(2,6-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC1CCCC(C)N1C(=O)CSc1nnc(CSc2ncccn2)n1C
InChIInChI=1S/C17H24N6OS2/c1-12-6-4-7-13(2)23(12)15(24)11-26-17-21-20-14(22(17)3)10-25-16-18-8-5-9-19-16/h5,8-9,12-13H,4,6-7,10-11H2,1-3H3
InChIKeyDCQOHLFHWOQBPJ-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(2,6-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

1-Azepan-1-yl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)-ethanone
CID 647378
1-(4-Methyl-piperidin-1-yl)-2-[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 649056
1-[4-Cyclohexyl-5-(pyrimidin-2-ylsulfanylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-propan-2-one
CID 652604
2-[[4-Methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1429070
N,N-diethyl-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1429068
2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 1429102
1-(2-Methyl-piperidin-1-yl)-2-[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 3227084
1-(3,5-Dimethyl-piperidin-1-yl)-2-[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 3227089
2-[4-Methyl-5-(pyrimidin-2-ylsulfanylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-piperidin-1-yl-ethanone
CID 649717
2-[[4-Ethyl-5-[(2-pyrimidinylthio)methyl]-4H-1,2,4-triazol-3-yl]thio]-1-(1-piperidinyl)ethanone
CID 1429079
1-(Azepan-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1429106
1-(2,6-Dimethylpiperidin-1-yl)-2-pyrimidin-2-ylsulfanylethanone
CID 5200904

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 645198) is 1-(2,6-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-(2,6-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CC1CCCC(C)N1C(=O)CSc1nnc(CSc2ncccn2)n1C.
What is the InChIKey of 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is DCQOHLFHWOQBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6OS2/c1-12-6-4-7-13(2)23(12)15(24)11-26-17-21-20-14(22(17)3)10-25-16-18-8-5-9-19-16/h5,8-9,12-13H,4,6-7,10-11H2,1-3H3.
What are the key properties of 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,6-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 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 645198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).