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

C16H26N4O3S2 — CID 9379729

IUPAC2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCCN(C(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)C1
InChIInChI=1S/C16H26N4O3S2/c1-12-4-3-6-20(9-12)15(21)10-24-16-18-17-14(19(16)2)8-13-5-7-25(22,23)11-13/h12-13H,3-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyAGOYUKFBUCOFGV-CHWSQXEVSA-N
MW386.54 g/mol
LogP1.14
Rot. Bonds5

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

2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone (PubChem CID 9379729) has the molecular formula C16H26N4O3S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
PubChem CID9379729
Molecular FormulaC16H26N4O3S2
Molecular Weight386.54 g/mol
Exact Mass386.14
IUPAC Name2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCCN(C(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)C1
InChIInChI=1S/C16H26N4O3S2/c1-12-4-3-6-20(9-12)15(21)10-24-16-18-17-14(19(16)2)8-13-5-7-25(22,23)11-13/h12-13H,3-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyAGOYUKFBUCOFGV-CHWSQXEVSA-N
XLogP1.14
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-Piperidin-1-yl-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 855207
2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 2999785
2-[4-(3-Methoxy-propyl)-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(3-methyl-piperidin-1-yl)-ethanone
CID 648533
N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4794869
3-[4-Ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine
CID 6489396
N-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24978737
2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8371267
2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8371271
2-[(4-Ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 855311
5-cyclohexyl-4-ethyl-4H-1,2,4-triazol-3-yl 2-oxo-2-(1-piperidinyl)ethyl sulfide
CID 863610
1-(4-Methylpiperidin-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1451354
2-[(4-Ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 3212511

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone (CID 9379729) is 2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone is C[C@@H]1CCCN(C(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)C1.
What is the InChIKey of 2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone?
The InChIKey is AGOYUKFBUCOFGV-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H26N4O3S2/c1-12-4-3-6-20(9-12)15(21)10-24-16-18-17-14(19(16)2)8-13-5-7-25(22,23)11-13/h12-13H,3-11H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of 2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone?
2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone has a molecular weight of 386.54 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 9379729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).