2-(4-amino-2-methoxyphenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone

C16H24N2O2S — CID 79827123

IUPAC2-(4-amino-2-methoxyphenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCOc1cc(N)ccc1SCC(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C16H24N2O2S/c1-11-6-12(2)9-18(8-11)16(19)10-21-15-5-4-13(17)7-14(15)20-3/h4-5,7,11-12H,6,8-10,17H2,1-3H3
InChIKeyDTXBCKBQGJQPOW-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.87
Rot. Bonds4

About 2-(4-amino-2-methoxyphenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone

2-(4-amino-2-methoxyphenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone (PubChem CID 79827123) 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-(3,5-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-amino-2-methoxyphenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
PubChem CID79827123
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name2-(4-amino-2-methoxyphenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCOc1cc(N)ccc1SCC(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C16H24N2O2S/c1-11-6-12(2)9-18(8-11)16(19)10-21-15-5-4-13(17)7-14(15)20-3/h4-5,7,11-12H,6,8-10,17H2,1-3H3
InChIKeyDTXBCKBQGJQPOW-UHFFFAOYSA-N
XLogP2.87
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-methoxyphenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(4-amino-2-methoxyphenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone (CID 79827123) is 2-(4-amino-2-methoxyphenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(4-amino-2-methoxyphenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(4-amino-2-methoxyphenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone is COc1cc(N)ccc1SCC(=O)N1CC(C)CC(C)C1.
What is the InChIKey of 2-(4-amino-2-methoxyphenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The InChIKey is DTXBCKBQGJQPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-11-6-12(2)9-18(8-11)16(19)10-21-15-5-4-13(17)7-14(15)20-3/h4-5,7,11-12H,6,8-10,17H2,1-3H3.
What are the key properties of 2-(4-amino-2-methoxyphenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone?
2-(4-amino-2-methoxyphenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone has a molecular weight of 308.45 g/mol, XLogP of 2.87, 4 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-(3,5-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 79827123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).