(1,1-dioxothiolan-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone

C14H19N3O3S — CID 56809257

IUPAC(1,1-dioxothiolan-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(C1CCS(=O)(=O)C1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C14H19N3O3S/c18-14(12-4-10-21(19,20)11-12)17-8-6-16(7-9-17)13-3-1-2-5-15-13/h1-3,5,12H,4,6-11H2
InChIKeyRPMXQSVJVSWONZ-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.16
Rot. Bonds2

About (1,1-dioxothiolan-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone

(1,1-dioxothiolan-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 56809257) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID56809257
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name(1,1-dioxothiolan-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(C1CCS(=O)(=O)C1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C14H19N3O3S/c18-14(12-4-10-21(19,20)11-12)17-8-6-16(7-9-17)13-3-1-2-5-15-13/h1-3,5,12H,4,6-11H2
InChIKeyRPMXQSVJVSWONZ-UHFFFAOYSA-N
XLogP0.16
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1,1-dioxothiolan-3-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 56809428
[(3S)-1,1-dioxothiolan-3-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 94474525
(4-propan-2-ylcyclohexyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 167400923
N-(1,1-dioxothiolan-3-yl)-2-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109138175
oxolan-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854828
aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 118765457
(1-methylpiperidin-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854882
[(2S,4S)-2-methylpiperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 120631278
[4-(3-chlorophenyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 17419992
oxan-2-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854880
3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-2H-naphthalen-1-one
CID 110677769

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (1,1-dioxothiolan-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 56809257) is (1,1-dioxothiolan-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone is O=C(C1CCS(=O)(=O)C1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is RPMXQSVJVSWONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c18-14(12-4-10-21(19,20)11-12)17-8-6-16(7-9-17)13-3-1-2-5-15-13/h1-3,5,12H,4,6-11H2.
What are the key properties of (1,1-dioxothiolan-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
(1,1-dioxothiolan-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 309.39 g/mol, XLogP of 0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 56809257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).