2-(4-amino-2-methoxyphenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone

C16H24N2O2S — CID 79836514

IUPAC2-(4-amino-2-methoxyphenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
SMILESCCC1CCCCN1C(=O)CSc1ccc(N)cc1OC
InChIInChI=1S/C16H24N2O2S/c1-3-13-6-4-5-9-18(13)16(19)11-21-15-8-7-12(17)10-14(15)20-2/h7-8,10,13H,3-6,9,11,17H2,1-2H3
InChIKeyPWDXIRFCSKYSLE-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.16
Rot. Bonds5

About 2-(4-amino-2-methoxyphenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone

2-(4-amino-2-methoxyphenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone (PubChem CID 79836514) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-(4-amino-2-methoxyphenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-amino-2-methoxyphenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
PubChem CID79836514
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name2-(4-amino-2-methoxyphenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
SMILESCCC1CCCCN1C(=O)CSc1ccc(N)cc1OC
InChIInChI=1S/C16H24N2O2S/c1-3-13-6-4-5-9-18(13)16(19)11-21-15-8-7-12(17)10-14(15)20-2/h7-8,10,13H,3-6,9,11,17H2,1-2H3
InChIKeyPWDXIRFCSKYSLE-UHFFFAOYSA-N
XLogP3.16
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 43299054
2-(3-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 18894939
2-(4-amino-2-methoxyphenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 79827123
1-[2-(4-amino-2-methoxyphenyl)sulfanylacetyl]pyrrolidin-2-one
CID 79830626
(4-amino-3-methoxyphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 104782396
2-(4-amino-2-methoxyphenyl)sulfanyl-N-cyclopropyl-N-ethylacetamide
CID 79822776
2-(3-aminophenyl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 62498346
1-(2-ethylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42891834
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 40663109
(2,4-diaminophenyl)-(2-ethylpiperidin-1-yl)methanone
CID 61095162
1-[(2S)-2-ethylpiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 94337272
(2,6-dimethoxyphenyl)-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 683288

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-methoxyphenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(4-amino-2-methoxyphenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone (CID 79836514) is 2-(4-amino-2-methoxyphenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(4-amino-2-methoxyphenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(4-amino-2-methoxyphenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone is CCC1CCCCN1C(=O)CSc1ccc(N)cc1OC.
What is the InChIKey of 2-(4-amino-2-methoxyphenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone?
The InChIKey is PWDXIRFCSKYSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-3-13-6-4-5-9-18(13)16(19)11-21-15-8-7-12(17)10-14(15)20-2/h7-8,10,13H,3-6,9,11,17H2,1-2H3.
What are the key properties of 2-(4-amino-2-methoxyphenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone?
2-(4-amino-2-methoxyphenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone has a molecular weight of 308.45 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-methoxyphenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 79836514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).