2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone

C16H23N3O3S — CID 97110024

IUPAC2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone
SMILESO=C(C[C@H]1C=CS(=O)(=O)C1)N1CCC(CCn2cccn2)CC1
InChIInChI=1S/C16H23N3O3S/c20-16(12-15-5-11-23(21,22)13-15)18-8-2-14(3-9-18)4-10-19-7-1-6-17-19/h1,5-7,11,14-15H,2-4,8-10,12-13H2/t15-/m1/s1
InChIKeyXEVPKGZDIKAMOB-OAHLLOKOSA-N
MW337.45 g/mol
LogP1.46
Rot. Bonds5

About 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone

2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone (PubChem CID 97110024) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone
PubChem CID97110024
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone
SMILESO=C(C[C@H]1C=CS(=O)(=O)C1)N1CCC(CCn2cccn2)CC1
InChIInChI=1S/C16H23N3O3S/c20-16(12-15-5-11-23(21,22)13-15)18-8-2-14(3-9-18)4-10-19-7-1-6-17-19/h1,5-7,11,14-15H,2-4,8-10,12-13H2/t15-/m1/s1
InChIKeyXEVPKGZDIKAMOB-OAHLLOKOSA-N
XLogP1.46
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone (CID 97110024) is 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone is O=C(C[C@H]1C=CS(=O)(=O)C1)N1CCC(CCn2cccn2)CC1.
What is the InChIKey of 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone?
The InChIKey is XEVPKGZDIKAMOB-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H23N3O3S/c20-16(12-15-5-11-23(21,22)13-15)18-8-2-14(3-9-18)4-10-19-7-1-6-17-19/h1,5-7,11,14-15H,2-4,8-10,12-13H2/t15-/m1/s1.
What are the key properties of 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone?
2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone has a molecular weight of 337.45 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 97110024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).