2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

C14H22N4O3S — CID 51943549

IUPAC2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCn1cnnc1C1CCN(C(=O)C[C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C14H22N4O3S/c1-17-10-15-16-14(17)12-2-5-18(6-3-12)13(19)8-11-4-7-22(20,21)9-11/h10-12H,2-9H2,1H3/t11-/m0/s1
InChIKeyKECDMLIOVJYMBL-NSHDSACASA-N
MW326.42 g/mol
LogP0.35
Rot. Bonds3

About 2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (PubChem CID 51943549) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
PubChem CID51943549
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCn1cnnc1C1CCN(C(=O)C[C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C14H22N4O3S/c1-17-10-15-16-14(17)12-2-5-18(6-3-12)13(19)8-11-4-7-22(20,21)9-11/h10-12H,2-9H2,1H3/t11-/m0/s1
InChIKeyKECDMLIOVJYMBL-NSHDSACASA-N
XLogP0.35
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone
CID 72896818
1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 95841300
methyl 3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropanoate
CID 134069581
5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid
CID 134069580
2-(1,1-dioxothiolan-3-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 63250693
1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[(3R)-morpholin-3-yl]ethanone
CID 95728100
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)ethanone
CID 79403357
2-(1,1-dioxothiolan-3-yl)-1-[4-(4-ethyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]ethanone
CID 110215132
3-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-4-yl]propanoic acid
CID 62217837
1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 126758367
1-[4-(3,5-dimethylphenyl)piperidin-1-yl]-2-(1,1-dioxothietan-3-yl)ethanone
CID 136568042
2-(1,1-dioxothiolan-3-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110346624

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (CID 51943549) is 2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is Cn1cnnc1C1CCN(C(=O)C[C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is KECDMLIOVJYMBL-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-17-10-15-16-14(17)12-2-5-18(6-3-12)13(19)8-11-4-7-22(20,21)9-11/h10-12H,2-9H2,1H3/t11-/m0/s1.
What are the key properties of 2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone has a molecular weight of 326.42 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 51943549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).