[(3S)-1,1-dioxothiolan-3-yl]-(3-pyridin-4-ylazetidin-1-yl)methanone

C13H16N2O3S — CID 126442770

IUPAC[(3S)-1,1-dioxothiolan-3-yl]-(3-pyridin-4-ylazetidin-1-yl)methanone
SMILESO=C([C@@H]1CCS(=O)(=O)C1)N1CC(c2ccncc2)C1
InChIInChI=1S/C13H16N2O3S/c16-13(11-3-6-19(17,18)9-11)15-7-12(8-15)10-1-4-14-5-2-10/h1-2,4-5,11-12H,3,6-9H2/t11-/m1/s1
InChIKeyKMPQAHOIQLYJTC-LLVKDONJSA-N
MW280.35 g/mol
LogP0.44
Rot. Bonds2

About [(3S)-1,1-dioxothiolan-3-yl]-(3-pyridin-4-ylazetidin-1-yl)methanone

[(3S)-1,1-dioxothiolan-3-yl]-(3-pyridin-4-ylazetidin-1-yl)methanone (PubChem CID 126442770) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is [(3S)-1,1-dioxothiolan-3-yl]-(3-pyridin-4-ylazetidin-1-yl)methanone.

Molecular Properties

Compound Name[(3S)-1,1-dioxothiolan-3-yl]-(3-pyridin-4-ylazetidin-1-yl)methanone
PubChem CID126442770
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name[(3S)-1,1-dioxothiolan-3-yl]-(3-pyridin-4-ylazetidin-1-yl)methanone
SMILESO=C([C@@H]1CCS(=O)(=O)C1)N1CC(c2ccncc2)C1
InChIInChI=1S/C13H16N2O3S/c16-13(11-3-6-19(17,18)9-11)15-7-12(8-15)10-1-4-14-5-2-10/h1-2,4-5,11-12H,3,6-9H2/t11-/m1/s1
InChIKeyKMPQAHOIQLYJTC-LLVKDONJSA-N
XLogP0.44
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1,1-dioxothiolan-3-yl]-[4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone
CID 124954485
aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300
4-(1,1-dioxothiolane-3-carbonyl)-1,4-diazepan-2-one
CID 62896081
(1,1-dioxothiolan-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 56809257
(1,1-dioxothiolan-3-yl)-[3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 121181568
(1,1-dioxothiolan-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029559
(4S)-1-(2-methylpropyl)-4-(3-pyridin-4-ylazetidine-1-carbonyl)pyrrolidin-2-one
CID 95710712
(3-aminopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 61295519
(3-bromopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 80659982
acetic acid;(3-pyridin-4-ylazetidin-1-yl)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)methanone
CID 155972591
[(3R)-1,1-dioxothiolan-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95761323
[(3S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-(4-fluorophenyl)methanone
CID 100619159

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-(3-pyridin-4-ylazetidin-1-yl)methanone?
The IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-(3-pyridin-4-ylazetidin-1-yl)methanone (CID 126442770) is [(3S)-1,1-dioxothiolan-3-yl]-(3-pyridin-4-ylazetidin-1-yl)methanone.
What is the SMILES notation for [(3S)-1,1-dioxothiolan-3-yl]-(3-pyridin-4-ylazetidin-1-yl)methanone?
The canonical SMILES for [(3S)-1,1-dioxothiolan-3-yl]-(3-pyridin-4-ylazetidin-1-yl)methanone is O=C([C@@H]1CCS(=O)(=O)C1)N1CC(c2ccncc2)C1.
What is the InChIKey of [(3S)-1,1-dioxothiolan-3-yl]-(3-pyridin-4-ylazetidin-1-yl)methanone?
The InChIKey is KMPQAHOIQLYJTC-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16N2O3S/c16-13(11-3-6-19(17,18)9-11)15-7-12(8-15)10-1-4-14-5-2-10/h1-2,4-5,11-12H,3,6-9H2/t11-/m1/s1.
What are the key properties of [(3S)-1,1-dioxothiolan-3-yl]-(3-pyridin-4-ylazetidin-1-yl)methanone?
[(3S)-1,1-dioxothiolan-3-yl]-(3-pyridin-4-ylazetidin-1-yl)methanone has a molecular weight of 280.35 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dioxothiolan-3-yl]-(3-pyridin-4-ylazetidin-1-yl)methanone is sourced from PubChem (CID 126442770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).