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

C16H27N5O3S — CID 50979221

IUPAC2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone
SMILESCN(CC(=O)N1CCC(Cc2nncn2C)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H27N5O3S/c1-19(14-5-8-25(23,24)11-14)10-16(22)21-6-3-13(4-7-21)9-15-18-17-12-20(15)2/h12-14H,3-11H2,1-2H3
InChIKeyHWQQYDXAYPWLOM-UHFFFAOYSA-N
MW369.49 g/mol
LogP-0.28
Rot. Bonds5

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

2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 50979221) has the molecular formula C16H27N5O3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone
PubChem CID50979221
Molecular FormulaC16H27N5O3S
Molecular Weight369.49 g/mol
Exact Mass369.18
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone
SMILESCN(CC(=O)N1CCC(Cc2nncn2C)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H27N5O3S/c1-19(14-5-8-25(23,24)11-14)10-16(22)21-6-3-13(4-7-21)9-15-18-17-12-20(15)2/h12-14H,3-11H2,1-2H3
InChIKeyHWQQYDXAYPWLOM-UHFFFAOYSA-N
XLogP-0.28
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(methylthio)propanoyl]piperidine
CID 72889553
[(4aR,7aS)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
CID 164642594
1-[3-(ethylthio)propanoyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
CID 70774520
1-[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-ethylsulfonylethanone
CID 72142724
1-[1-(methylsulfonyl)-L-prolyl]-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
CID 118774467
2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 8371093
2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 8371098
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-[(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-[(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
2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 9379727
2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 9379728

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone (CID 50979221) is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone is CN(CC(=O)N1CCC(Cc2nncn2C)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone?
The InChIKey is HWQQYDXAYPWLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3S/c1-19(14-5-8-25(23,24)11-14)10-16(22)21-6-3-13(4-7-21)9-15-18-17-12-20(15)2/h12-14H,3-11H2,1-2H3.
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone?
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 369.49 g/mol, XLogP of -0.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 50979221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).