1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C11H18N4O3S — CID 133132637

IUPAC1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1cnnc1SCC(=O)N1CC[C@@](C)(O)[C@H](O)C1
InChIInChI=1S/C11H18N4O3S/c1-11(18)3-4-15(5-8(11)16)9(17)6-19-10-13-12-7-14(10)2/h7-8,16,18H,3-6H2,1-2H3/t8-,11-/m1/s1
InChIKeyZHDKSIKPADOOMK-LDYMZIIASA-N
MW286.36 g/mol
LogP-0.75
Rot. Bonds3

About 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 133132637) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID133132637
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1cnnc1SCC(=O)N1CC[C@@](C)(O)[C@H](O)C1
InChIInChI=1S/C11H18N4O3S/c1-11(18)3-4-15(5-8(11)16)9(17)6-19-10-13-12-7-14(10)2/h7-8,16,18H,3-6H2,1-2H3/t8-,11-/m1/s1
InChIKeyZHDKSIKPADOOMK-LDYMZIIASA-N
XLogP-0.75
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2962917
1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 133133150
1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carbohydrazide
CID 63581531
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 72904741
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 80707400
1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 125166955
(5S)-7-(2-hydroxyethyl)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97124266
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-(2-phenylethyl)morpholin-4-yl]ethanone
CID 25395374
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
CID 72870637
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylethanone
CID 162634593
3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-oxazolidin-2-one
CID 9378533
1-[2-[(2-chlorophenyl)methyl]morpholin-4-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 45185358

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 133132637) is 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cn1cnnc1SCC(=O)N1CC[C@@](C)(O)[C@H](O)C1.
What is the InChIKey of 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is ZHDKSIKPADOOMK-LDYMZIIASA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-11(18)3-4-15(5-8(11)16)9(17)6-19-10-13-12-7-14(10)2/h7-8,16,18H,3-6H2,1-2H3/t8-,11-/m1/s1.
What are the key properties of 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 286.36 g/mol, XLogP of -0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 133132637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).