2-(4-tert-butylphenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]ethanone

C18H28N2OS — CID 119561580

IUPAC2-(4-tert-butylphenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]ethanone
SMILESCNC1CCN(C(=O)CSc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C18H28N2OS/c1-18(2,3)14-5-7-16(8-6-14)22-13-17(21)20-11-9-15(19-4)10-12-20/h5-8,15,19H,9-13H2,1-4H3
InChIKeySYITUVSLMFFYQX-UHFFFAOYSA-N
MW320.50 g/mol
LogP3.29
Rot. Bonds4

About 2-(4-tert-butylphenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]ethanone

2-(4-tert-butylphenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]ethanone (PubChem CID 119561580) has the molecular formula C18H28N2OS and a molecular weight of 320.50 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]ethanone
PubChem CID119561580
Molecular FormulaC18H28N2OS
Molecular Weight320.50 g/mol
Exact Mass320.19
IUPAC Name2-(4-tert-butylphenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]ethanone
SMILESCNC1CCN(C(=O)CSc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C18H28N2OS/c1-18(2,3)14-5-7-16(8-6-14)22-13-17(21)20-11-9-15(19-4)10-12-20/h5-8,15,19H,9-13H2,1-4H3
InChIKeySYITUVSLMFFYQX-UHFFFAOYSA-N
XLogP3.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(8-Methyl-8-azabicyclo[3.2.1]oct-3-yl)-2-((4-methylphenyl)sulfanyl)acetamide
CID 557617
2-[(4-methylphenyl)thio]-N-(2-phenylethyl)acetamide
CID 846869
1-[2-(4-Methylphenyl)sulfanylacetyl]piperidine-4-carboxamide
CID 886822
N-[2-(4-fluorophenyl)ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 977302
2-((4-tert-Butylphenyl)sulfanyl)-N-(8-methyl-8-azabicyclo[3.2.1]oct-3-yl)acetamide
CID 557618
1-[4-[2-[Bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 142590728
3-[(4-methylphenyl)sulfanyl]-N-(propan-2-yl)propanamide
CID 848239
4-Methylphenyl 3-(4-methyl-1-piperidinyl)-3-oxopropyl sulfide
CID 900529
N-[2-(1-cyclohexen-1-yl)ethyl]-2-[(4-methylphenyl)thio]acetamide
CID 2175467
N-[2-(1-cyclohexen-1-yl)ethyl]-2-[(4-methylphenyl)thio]propanamide
CID 2947047
2-phenylsulfanyl-N-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)acetamide
CID 44407070
2-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 2219795

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]ethanone (CID 119561580) is 2-(4-tert-butylphenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]ethanone is CNC1CCN(C(=O)CSc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]ethanone?
The InChIKey is SYITUVSLMFFYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2OS/c1-18(2,3)14-5-7-16(8-6-14)22-13-17(21)20-11-9-15(19-4)10-12-20/h5-8,15,19H,9-13H2,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]ethanone?
2-(4-tert-butylphenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]ethanone has a molecular weight of 320.50 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 119561580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).