2-(2-aminophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

C19H23N3O2S — CID 653110

IUPAC2-(2-aminophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CSc3ccccc3N)CC2)cc1
InChIInChI=1S/C19H23N3O2S/c1-24-16-8-6-15(7-9-16)21-10-12-22(13-11-21)19(23)14-25-18-5-3-2-4-17(18)20/h2-9H,10-14,20H2,1H3
InChIKeyWQMDXGBVGXQQNI-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.72
Rot. Bonds5

About 2-(2-aminophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

2-(2-aminophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 653110) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-(2-aminophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-aminophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID653110
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name2-(2-aminophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CSc3ccccc3N)CC2)cc1
InChIInChI=1S/C19H23N3O2S/c1-24-16-8-6-15(7-9-16)21-10-12-22(13-11-21)19(23)14-25-18-5-3-2-4-17(18)20/h2-9H,10-14,20H2,1H3
InChIKeyWQMDXGBVGXQQNI-UHFFFAOYSA-N
XLogP2.72
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Ucm 765
CID 24749950
N-(4-Methoxyphenyl)-2-(4-phenyl-1-piperazinyl)acetamide
CID 975074
7-Methoxy-1,4-benzothiazin-3(4H)-one
CID 403666
2-[(2-aminophenyl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 972877
2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-methoxyphenyl)acetamide
CID 2441315
2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(3-methoxyphenyl)acetamide
CID 2441633
2-[(3-Methoxyphenyl)thio]-1-(4-phenylpiperazino)ethan-1-one
CID 2810018
2-(2,6-dimethyl-3,5-dioxothiomorpholin-4-yl)-N-(4-ethoxyphenyl)acetamide
CID 4620189
N-(4-ethoxyphenyl)-2-(2-methyl-3,5-dioxothiomorpholin-4-yl)acetamide
CID 4983381
N-(4-Methoxy-phenyl)-2-{4-[(4-methoxy-phenylcarbamoyl)-methyl]-piperazin-1-yl}-acetamide
CID 1146672
1-(4-Fluorophenyl)-4-{3-[(4-methoxyphenyl)sulfonyl]propanoyl}piperazine
CID 3355141
7-methoxy-4-methyl-2H-1,4-benzothiazin-3(4H)-one
CID 838871

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-aminophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (CID 653110) is 2-(2-aminophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-aminophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-aminophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)CSc3ccccc3N)CC2)cc1.
What is the InChIKey of 2-(2-aminophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is WQMDXGBVGXQQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-24-16-8-6-15(7-9-16)21-10-12-22(13-11-21)19(23)14-25-18-5-3-2-4-17(18)20/h2-9H,10-14,20H2,1H3.
What are the key properties of 2-(2-aminophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
2-(2-aminophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 357.48 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 653110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).