2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone

C17H28N4O3S — CID 95201449

IUPAC2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
SMILESCCc1cn[nH]c1C1CCN(C(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H28N4O3S/c1-3-13-10-18-19-17(13)14-4-7-21(8-5-14)16(22)11-20(2)15-6-9-25(23,24)12-15/h10,14-15H,3-9,11-12H2,1-2H3,(H,18,19)/t15-/m1/s1
InChIKeyIIJPNIOHNHQVSI-OAHLLOKOSA-N
MW368.50 g/mol
LogP0.80
Rot. Bonds5

About 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone

2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone (PubChem CID 95201449) has the molecular formula C17H28N4O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
PubChem CID95201449
Molecular FormulaC17H28N4O3S
Molecular Weight368.50 g/mol
Exact Mass368.19
IUPAC Name2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
SMILESCCc1cn[nH]c1C1CCN(C(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H28N4O3S/c1-3-13-10-18-19-17(13)14-4-7-21(8-5-14)16(22)11-20(2)15-6-9-25(23,24)12-15/h10,14-15H,3-9,11-12H2,1-2H3,(H,18,19)/t15-/m1/s1
InChIKeyIIJPNIOHNHQVSI-OAHLLOKOSA-N
XLogP0.80
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 95201450
1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 109001842
3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
CID 125168925
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-methylpyrido[2,3-d]pyrimidin-4-yl)piperidin-1-yl]ethanone
CID 110237585
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 51224502
1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 70758401
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 125179585
[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
CID 42164676
(3S)-3-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 42170229
2-tert-butyl-5-[(3S)-1-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98063658
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(2S)-2-phenylazetidin-1-yl]ethanone
CID 94468019
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
CID 99810570

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone (CID 95201449) is 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone is CCc1cn[nH]c1C1CCN(C(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone?
The InChIKey is IIJPNIOHNHQVSI-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H28N4O3S/c1-3-13-10-18-19-17(13)14-4-7-21(8-5-14)16(22)11-20(2)15-6-9-25(23,24)12-15/h10,14-15H,3-9,11-12H2,1-2H3,(H,18,19)/t15-/m1/s1.
What are the key properties of 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone?
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone has a molecular weight of 368.50 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 95201449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).