[(3S)-1,1-dioxothiolan-3-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone

C15H21N3O3S — CID 94474525

IUPAC[(3S)-1,1-dioxothiolan-3-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C([C@@H]1CCS(=O)(=O)C1)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C15H21N3O3S/c19-15(13-4-10-22(20,21)12-13)18-8-6-17(7-9-18)11-14-3-1-2-5-16-14/h1-3,5,13H,4,6-12H2/t13-/m1/s1
InChIKeyKZHSRKVUVURMJT-CYBMUJFWSA-N
MW323.42 g/mol
LogP0.16
Rot. Bonds3

About [(3S)-1,1-dioxothiolan-3-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone

[(3S)-1,1-dioxothiolan-3-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 94474525) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is [(3S)-1,1-dioxothiolan-3-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-1,1-dioxothiolan-3-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID94474525
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name[(3S)-1,1-dioxothiolan-3-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C([C@@H]1CCS(=O)(=O)C1)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C15H21N3O3S/c19-15(13-4-10-22(20,21)12-13)18-8-6-17(7-9-18)11-14-3-1-2-5-16-14/h1-3,5,13H,4,6-12H2/t13-/m1/s1
InChIKeyKZHSRKVUVURMJT-CYBMUJFWSA-N
XLogP0.16
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S)-1,1-dioxothiolan-3-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

(1,1-dioxothiolan-3-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 56809428
(1,1-dioxothiolan-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 56809257
[1-(pyridin-2-ylmethyl)piperidin-4-yl]-thiomorpholin-4-ylmethanone
CID 163357857
[1-(oxan-4-yl)piperidin-4-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 118771316
piperidin-3-yl-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 60940276
(1-cyclopropylsulfonylazetidin-3-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 90513536
(4-benzylpiperazin-1-yl)-[1-(pyridin-2-ylmethyl)piperidin-3-yl]methanone
CID 4551047
[(3R)-1,1-dioxothiolan-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 95601653
[(2S)-piperidin-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;trihydrochloride
CID 119901139
aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300
[(1S,2S)-2-aminocyclopentyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 124510940
[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97277467

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone (CID 94474525) is [(3S)-1,1-dioxothiolan-3-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3S)-1,1-dioxothiolan-3-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3S)-1,1-dioxothiolan-3-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone is O=C([C@@H]1CCS(=O)(=O)C1)N1CCN(Cc2ccccn2)CC1.
What is the InChIKey of [(3S)-1,1-dioxothiolan-3-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is KZHSRKVUVURMJT-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21N3O3S/c19-15(13-4-10-22(20,21)12-13)18-8-6-17(7-9-18)11-14-3-1-2-5-16-14/h1-3,5,13H,4,6-12H2/t13-/m1/s1.
What are the key properties of [(3S)-1,1-dioxothiolan-3-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
[(3S)-1,1-dioxothiolan-3-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 323.42 g/mol, XLogP of 0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dioxothiolan-3-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 94474525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).