1-(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(3-fluoro-2-pyridinyl)ethanone

C15H19FN2O3S — CID 136567201

IUPAC1-(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(3-fluoro-2-pyridinyl)ethanone
SMILESO=C(Cc1ncccc1F)N1CCCS(=O)(=O)CC1C1CC1
InChIInChI=1S/C15H19FN2O3S/c16-12-3-1-6-17-13(12)9-15(19)18-7-2-8-22(20,21)10-14(18)11-4-5-11/h1,3,6,11,14H,2,4-5,7-10H2
InChIKeyYBMCWWCETCBMBO-UHFFFAOYSA-N
MW326.39 g/mol
LogP1.19
Rot. Bonds3

About 1-(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(3-fluoro-2-pyridinyl)ethanone

1-(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(3-fluoro-2-pyridinyl)ethanone (PubChem CID 136567201) has the molecular formula C15H19FN2O3S and a molecular weight of 326.39 g/mol. Its IUPAC name is 1-(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(3-fluoro-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(3-fluoro-2-pyridinyl)ethanone
PubChem CID136567201
Molecular FormulaC15H19FN2O3S
Molecular Weight326.39 g/mol
Exact Mass326.11
IUPAC Name1-(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(3-fluoro-2-pyridinyl)ethanone
SMILESO=C(Cc1ncccc1F)N1CCCS(=O)(=O)CC1C1CC1
InChIInChI=1S/C15H19FN2O3S/c16-12-3-1-6-17-13(12)9-15(19)18-7-2-8-22(20,21)10-14(18)11-4-5-11/h1,3,6,11,14H,2,4-5,7-10H2
InChIKeyYBMCWWCETCBMBO-UHFFFAOYSA-N
XLogP1.19
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(3-fluoro-2-pyridinyl)ethanone with MolForge

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Related Compounds

2-(1,2-benzothiazol-3-yl)-1-(3-cyclobutyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 128891494
4-[(3-fluoro-2-pyridinyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 172880678
(2S)-1-[2-(3-methyl-2-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid
CID 107147142
1-(3-fluoro-2-pyridinyl)propan-2-one
CID 63198717
1-[(4aR,8aS)-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 26348657
N-(4-chlorothiophen-3-yl)-3-cyclopropyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 167801733
1-[2-(3-methyl-2-pyridinyl)acetyl]azepane-2-carboxylic acid
CID 107147224
2-(4-chlorophenyl)-1-(2-cyclopropylpyrrolidin-1-yl)ethanone
CID 110871785
N-cyclopentyl-3-fluoropyridine-2-carboxamide
CID 83407062
1-(2-cyclobutylpyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110871905
N-(1,1-dioxothian-3-yl)-3-(trifluoromethyl)pyridin-2-amine
CID 63922973
2-(3-fluoro-2-pyridinyl)-N-[[1-(2-hydroxyethyl)piperidin-2-yl]methyl]acetamide
CID 167754197

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(3-fluoro-2-pyridinyl)ethanone?
The IUPAC name of 1-(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(3-fluoro-2-pyridinyl)ethanone (CID 136567201) is 1-(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(3-fluoro-2-pyridinyl)ethanone.
What is the SMILES notation for 1-(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(3-fluoro-2-pyridinyl)ethanone?
The canonical SMILES for 1-(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(3-fluoro-2-pyridinyl)ethanone is O=C(Cc1ncccc1F)N1CCCS(=O)(=O)CC1C1CC1.
What is the InChIKey of 1-(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(3-fluoro-2-pyridinyl)ethanone?
The InChIKey is YBMCWWCETCBMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3S/c16-12-3-1-6-17-13(12)9-15(19)18-7-2-8-22(20,21)10-14(18)11-4-5-11/h1,3,6,11,14H,2,4-5,7-10H2.
What are the key properties of 1-(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(3-fluoro-2-pyridinyl)ethanone?
1-(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(3-fluoro-2-pyridinyl)ethanone has a molecular weight of 326.39 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(3-fluoro-2-pyridinyl)ethanone is sourced from PubChem (CID 136567201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).