3-(4-ethoxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one

C17H25NO4S — CID 136566661

IUPAC3-(4-ethoxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one
SMILESCCOc1ccc(CCC(=O)N2CCCS(=O)(=O)CC2C)cc1
InChIInChI=1S/C17H25NO4S/c1-3-22-16-8-5-15(6-9-16)7-10-17(19)18-11-4-12-23(20,21)13-14(18)2/h5-6,8-9,14H,3-4,7,10-13H2,1-2H3
InChIKeyOONJLEWAZVWNPX-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.05
Rot. Bonds5

About 3-(4-ethoxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one

3-(4-ethoxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one (PubChem CID 136566661) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one
PubChem CID136566661
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name3-(4-ethoxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one
SMILESCCOc1ccc(CCC(=O)N2CCCS(=O)(=O)CC2C)cc1
InChIInChI=1S/C17H25NO4S/c1-3-22-16-8-5-15(6-9-16)7-10-17(19)18-11-4-12-23(20,21)13-14(18)2/h5-6,8-9,14H,3-4,7,10-13H2,1-2H3
InChIKeyOONJLEWAZVWNPX-UHFFFAOYSA-N
XLogP2.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-1-[3-(4-ethoxyphenyl)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115501
1-[2-(aminomethyl)piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one;hydrochloride
CID 119467317
2-(4-aminophenoxy)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 102882184
(3S,6S)-1-[3-(4-ethoxyphenyl)propanoyl]-6-methylpiperidine-3-carboxamide
CID 95584899
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-ethoxyphenyl)ethanone
CID 110743455
1-[3-(4-ethoxyphenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118652
1-[3-(4-ethoxyphenyl)propanoyl]piperidin-3-one
CID 112536102
3-(4-ethoxyphenyl)-1-(4-propanoylpiperidin-1-yl)propan-1-one
CID 112536917
(3R)-1-[3-(4-ethoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 124576550
1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one
CID 124682725
1-(2,4-dimethylpiperazin-1-yl)-3-(4-ethylphenyl)propan-1-one
CID 110707794
3-(3-amino-4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 82071355

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one?
The IUPAC name of 3-(4-ethoxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one (CID 136566661) is 3-(4-ethoxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one is CCOc1ccc(CCC(=O)N2CCCS(=O)(=O)CC2C)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one?
The InChIKey is OONJLEWAZVWNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-3-22-16-8-5-15(6-9-16)7-10-17(19)18-11-4-12-23(20,21)13-14(18)2/h5-6,8-9,14H,3-4,7,10-13H2,1-2H3.
What are the key properties of 3-(4-ethoxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one?
3-(4-ethoxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one has a molecular weight of 339.46 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one is sourced from PubChem (CID 136566661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).