(5,5-dioxo-1,5,2-oxathiazepan-2-yl)-(2-pyrazol-1-yl-3-pyridinyl)methanone

C13H14N4O4S — CID 155955345

IUPAC(5,5-dioxo-1,5,2-oxathiazepan-2-yl)-(2-pyrazol-1-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-n1cccn1)N1CCS(=O)(=O)CCO1
InChIInChI=1S/C13H14N4O4S/c18-13(17-7-9-22(19,20)10-8-21-17)11-3-1-4-14-12(11)16-6-2-5-15-16/h1-6H,7-10H2
InChIKeyYIBUQUVHDVRSTA-UHFFFAOYSA-N
MW322.35 g/mol
LogP0.07
Rot. Bonds2

About (5,5-dioxo-1,5,2-oxathiazepan-2-yl)-(2-pyrazol-1-yl-3-pyridinyl)methanone

(5,5-dioxo-1,5,2-oxathiazepan-2-yl)-(2-pyrazol-1-yl-3-pyridinyl)methanone (PubChem CID 155955345) has the molecular formula C13H14N4O4S and a molecular weight of 322.35 g/mol. Its IUPAC name is (5,5-dioxo-1,5,2-oxathiazepan-2-yl)-(2-pyrazol-1-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name(5,5-dioxo-1,5,2-oxathiazepan-2-yl)-(2-pyrazol-1-yl-3-pyridinyl)methanone
PubChem CID155955345
Molecular FormulaC13H14N4O4S
Molecular Weight322.35 g/mol
Exact Mass322.07
IUPAC Name(5,5-dioxo-1,5,2-oxathiazepan-2-yl)-(2-pyrazol-1-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-n1cccn1)N1CCS(=O)(=O)CCO1
InChIInChI=1S/C13H14N4O4S/c18-13(17-7-9-22(19,20)10-8-21-17)11-3-1-4-14-12(11)16-6-2-5-15-16/h1-6H,7-10H2
InChIKeyYIBUQUVHDVRSTA-UHFFFAOYSA-N
XLogP0.07
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5,5-dioxo-1,5,2-oxathiazepan-2-yl)-(2-pyrazol-1-yl-3-pyridinyl)methanone with MolForge

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Related Compounds

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1-cyclopropyl-4-(2-pyrazol-1-ylpyridine-3-carbonyl)piperazin-2-one
CID 71863506
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone
CID 95584354
(2-fluoro-3-pyridinyl)-(1,2-oxazolidin-2-yl)methanone
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N'-hydroxy-2-pyrazol-1-ylpyridine-3-carboximidamide
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2-pyrrolidin-1-ylpyridine-3-carboxylic acid
CID 2794739
[(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone
CID 121378814
N-(cyclopropylmethyl)-N-methyl-2-pyrazol-1-ylpyridine-3-carboxamide
CID 75461699
2-chloro-N-(2-pyrazol-1-yl-3-pyridinyl)pyridine-3-carboxamide
CID 60748520
2-fluoro-N-(2-pyrazol-1-yl-3-pyridinyl)benzamide
CID 30884704
(2S)-2-amino-3-methyl-N-(2-pyrazol-1-yl-3-pyridinyl)butanamide
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Frequently Asked Questions

What is the IUPAC name of (5,5-dioxo-1,5,2-oxathiazepan-2-yl)-(2-pyrazol-1-yl-3-pyridinyl)methanone?
The IUPAC name of (5,5-dioxo-1,5,2-oxathiazepan-2-yl)-(2-pyrazol-1-yl-3-pyridinyl)methanone (CID 155955345) is (5,5-dioxo-1,5,2-oxathiazepan-2-yl)-(2-pyrazol-1-yl-3-pyridinyl)methanone.
What is the SMILES notation for (5,5-dioxo-1,5,2-oxathiazepan-2-yl)-(2-pyrazol-1-yl-3-pyridinyl)methanone?
The canonical SMILES for (5,5-dioxo-1,5,2-oxathiazepan-2-yl)-(2-pyrazol-1-yl-3-pyridinyl)methanone is O=C(c1cccnc1-n1cccn1)N1CCS(=O)(=O)CCO1.
What is the InChIKey of (5,5-dioxo-1,5,2-oxathiazepan-2-yl)-(2-pyrazol-1-yl-3-pyridinyl)methanone?
The InChIKey is YIBUQUVHDVRSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S/c18-13(17-7-9-22(19,20)10-8-21-17)11-3-1-4-14-12(11)16-6-2-5-15-16/h1-6H,7-10H2.
What are the key properties of (5,5-dioxo-1,5,2-oxathiazepan-2-yl)-(2-pyrazol-1-yl-3-pyridinyl)methanone?
(5,5-dioxo-1,5,2-oxathiazepan-2-yl)-(2-pyrazol-1-yl-3-pyridinyl)methanone has a molecular weight of 322.35 g/mol, XLogP of 0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dioxo-1,5,2-oxathiazepan-2-yl)-(2-pyrazol-1-yl-3-pyridinyl)methanone is sourced from PubChem (CID 155955345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).