1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(2-methyl-1,3-thiazol-5-yl)ethanone

C17H19FN2O3S2 — CID 119104429

IUPAC1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(2-methyl-1,3-thiazol-5-yl)ethanone
SMILESCc1ncc(CC(=O)N2CCC(c3ccccc3F)S(=O)(=O)CC2)s1
InChIInChI=1S/C17H19FN2O3S2/c1-12-19-11-13(24-12)10-17(21)20-7-6-16(25(22,23)9-8-20)14-4-2-3-5-15(14)18/h2-5,11,16H,6-10H2,1H3
InChIKeyGNEJUYLZEUOBBE-UHFFFAOYSA-N
MW382.48 g/mol
LogP2.52
Rot. Bonds3

About 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(2-methyl-1,3-thiazol-5-yl)ethanone

1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(2-methyl-1,3-thiazol-5-yl)ethanone (PubChem CID 119104429) has the molecular formula C17H19FN2O3S2 and a molecular weight of 382.48 g/mol. Its IUPAC name is 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(2-methyl-1,3-thiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(2-methyl-1,3-thiazol-5-yl)ethanone
PubChem CID119104429
Molecular FormulaC17H19FN2O3S2
Molecular Weight382.48 g/mol
Exact Mass382.08
IUPAC Name1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(2-methyl-1,3-thiazol-5-yl)ethanone
SMILESCc1ncc(CC(=O)N2CCC(c3ccccc3F)S(=O)(=O)CC2)s1
InChIInChI=1S/C17H19FN2O3S2/c1-12-19-11-13(24-12)10-17(21)20-7-6-16(25(22,23)9-8-20)14-4-2-3-5-15(14)18/h2-5,11,16H,6-10H2,1H3
InChIKeyGNEJUYLZEUOBBE-UHFFFAOYSA-N
XLogP2.52
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone
CID 118217913
N,N-dimethyl-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]piperidine-4-carboxamide
CID 132291516
3-(4-Fluorophenyl)sulfonyl-1-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutan-2-one
CID 58198366
1-[5-(3,4-Difluorophenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one
CID 58198413
1-[3-(4-Fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone
CID 123575090
[3-[4-(2-Methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
CID 130382416
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[(2-propan-2-yl-1,3-thiazol-5-yl)methylsulfonyl]acetamide
CID 154660353
Tert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-2-fluoro-1,1-dioxo-1,4-thiazinane-4-carboxylate
CID 155368864
1-[3-[5-(3-Fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one
CID 174507678
[2-[(4-Fluorophenyl)methyl]-1,3-thiazol-5-yl]-(1,4-thiazepan-4-yl)methanone
CID 53562764
N-(2-ethylsulfonylethyl)-2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxamide
CID 60231478
2-[(4-fluorophenyl)methyl]-N-methyl-N-(1-methylsulfonylpropan-2-yl)-1,3-thiazole-5-carboxamide
CID 60299847

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(2-methyl-1,3-thiazol-5-yl)ethanone?
The IUPAC name of 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(2-methyl-1,3-thiazol-5-yl)ethanone (CID 119104429) is 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(2-methyl-1,3-thiazol-5-yl)ethanone.
What is the SMILES notation for 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(2-methyl-1,3-thiazol-5-yl)ethanone?
The canonical SMILES for 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(2-methyl-1,3-thiazol-5-yl)ethanone is Cc1ncc(CC(=O)N2CCC(c3ccccc3F)S(=O)(=O)CC2)s1.
What is the InChIKey of 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(2-methyl-1,3-thiazol-5-yl)ethanone?
The InChIKey is GNEJUYLZEUOBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3S2/c1-12-19-11-13(24-12)10-17(21)20-7-6-16(25(22,23)9-8-20)14-4-2-3-5-15(14)18/h2-5,11,16H,6-10H2,1H3.
What are the key properties of 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(2-methyl-1,3-thiazol-5-yl)ethanone?
1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(2-methyl-1,3-thiazol-5-yl)ethanone has a molecular weight of 382.48 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(2-methyl-1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 119104429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).