(1,1-dioxo-1,4-thiazepan-4-yl)-(6-fluoro-2-pyridinyl)methanone

C11H13FN2O3S — CID 113342783

IUPAC(1,1-dioxo-1,4-thiazepan-4-yl)-(6-fluoro-2-pyridinyl)methanone
SMILESO=C(c1cccc(F)n1)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C11H13FN2O3S/c12-10-4-1-3-9(13-10)11(15)14-5-2-7-18(16,17)8-6-14/h1,3-4H,2,5-8H2
InChIKeyHJEVDWHNCMFDKB-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.48
Rot. Bonds1

About (1,1-dioxo-1,4-thiazepan-4-yl)-(6-fluoro-2-pyridinyl)methanone

(1,1-dioxo-1,4-thiazepan-4-yl)-(6-fluoro-2-pyridinyl)methanone (PubChem CID 113342783) has the molecular formula C11H13FN2O3S and a molecular weight of 272.30 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazepan-4-yl)-(6-fluoro-2-pyridinyl)methanone.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazepan-4-yl)-(6-fluoro-2-pyridinyl)methanone
PubChem CID113342783
Molecular FormulaC11H13FN2O3S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Name(1,1-dioxo-1,4-thiazepan-4-yl)-(6-fluoro-2-pyridinyl)methanone
SMILESO=C(c1cccc(F)n1)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C11H13FN2O3S/c12-10-4-1-3-9(13-10)11(15)14-5-2-7-18(16,17)8-6-14/h1,3-4H,2,5-8H2
InChIKeyHJEVDWHNCMFDKB-UHFFFAOYSA-N
XLogP0.48
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(6-amino-2-pyridinyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 103832155
(2,3-difluorophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 113234293
(6-fluoro-2-pyridinyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 115497554
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-fluoro-2-pyridinyl)methanone
CID 115498100
(6-fluoro-2-pyridinyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 115497823
(6-fluoro-2-pyridinyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 115496754
(1,1-dioxo-1,4-thiazinan-4-yl)-pyridin-2-ylmethanone
CID 110743458
(6-fluoro-2-pyridinyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 115496980
2-[4-(6-fluoropyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 115496507
[4-(diethylamino)piperidin-1-yl]-(6-fluoro-2-pyridinyl)methanone
CID 115497426
6-(piperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 43558285
(6-fluoro-2-pyridinyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 113323648

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazepan-4-yl)-(6-fluoro-2-pyridinyl)methanone?
The IUPAC name of (1,1-dioxo-1,4-thiazepan-4-yl)-(6-fluoro-2-pyridinyl)methanone (CID 113342783) is (1,1-dioxo-1,4-thiazepan-4-yl)-(6-fluoro-2-pyridinyl)methanone.
What is the SMILES notation for (1,1-dioxo-1,4-thiazepan-4-yl)-(6-fluoro-2-pyridinyl)methanone?
The canonical SMILES for (1,1-dioxo-1,4-thiazepan-4-yl)-(6-fluoro-2-pyridinyl)methanone is O=C(c1cccc(F)n1)N1CCCS(=O)(=O)CC1.
What is the InChIKey of (1,1-dioxo-1,4-thiazepan-4-yl)-(6-fluoro-2-pyridinyl)methanone?
The InChIKey is HJEVDWHNCMFDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3S/c12-10-4-1-3-9(13-10)11(15)14-5-2-7-18(16,17)8-6-14/h1,3-4H,2,5-8H2.
What are the key properties of (1,1-dioxo-1,4-thiazepan-4-yl)-(6-fluoro-2-pyridinyl)methanone?
(1,1-dioxo-1,4-thiazepan-4-yl)-(6-fluoro-2-pyridinyl)methanone has a molecular weight of 272.30 g/mol, XLogP of 0.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1,4-thiazepan-4-yl)-(6-fluoro-2-pyridinyl)methanone is sourced from PubChem (CID 113342783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).