N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-(oxan-4-yl)acetamide

C17H25NO2S — CID 50960621

IUPACN-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-(oxan-4-yl)acetamide
SMILESCc1ccc(SCCN(C)C(=O)CC2CCOCC2)cc1
InChIInChI=1S/C17H25NO2S/c1-14-3-5-16(6-4-14)21-12-9-18(2)17(19)13-15-7-10-20-11-8-15/h3-6,15H,7-13H2,1-2H3
InChIKeyOMZPIIRKZVDSDZ-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.36
Rot. Bonds6

About N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-(oxan-4-yl)acetamide

N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-(oxan-4-yl)acetamide (PubChem CID 50960621) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-(oxan-4-yl)acetamide.

Molecular Properties

Compound NameN-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-(oxan-4-yl)acetamide
PubChem CID50960621
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC NameN-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-(oxan-4-yl)acetamide
SMILESCc1ccc(SCCN(C)C(=O)CC2CCOCC2)cc1
InChIInChI=1S/C17H25NO2S/c1-14-3-5-16(6-4-14)21-12-9-18(2)17(19)13-15-7-10-20-11-8-15/h3-6,15H,7-13H2,1-2H3
InChIKeyOMZPIIRKZVDSDZ-UHFFFAOYSA-N
XLogP3.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-2-(oxolan-3-yl)-N-(2-phenylsulfanylethyl)acetamide
CID 119069905
N-methyl-2-[(3S)-oxolan-3-yl]-N-(2-phenylsulfanylethyl)acetamide
CID 126444596
N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-(1-methylpiperidin-2-yl)acetamide
CID 77094145
2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 91841910
N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-[5-[(3R)-piperidin-3-yl]pyrazol-1-yl]acetamide
CID 126445012
N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide
CID 126445011
N-[2-(dimethylamino)ethyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide
CID 142825753
N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide
CID 114951485
N,5-dimethyl-N-[2-(4-methylphenyl)sulfanylethyl]-1,3-oxazole-4-carboxamide
CID 74247897
1-methyl-3-(4-methylphenyl)-1-(oxan-4-ylmethyl)urea
CID 110875739
2-(4-aminocyclohexyl)-N-methyl-N-(oxan-4-ylmethyl)acetamide
CID 55226080
3-[cyclopropyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanoic acid
CID 60844706

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-(oxan-4-yl)acetamide?
The IUPAC name of N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-(oxan-4-yl)acetamide (CID 50960621) is N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-(oxan-4-yl)acetamide.
What is the SMILES notation for N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-(oxan-4-yl)acetamide?
The canonical SMILES for N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-(oxan-4-yl)acetamide is Cc1ccc(SCCN(C)C(=O)CC2CCOCC2)cc1.
What is the InChIKey of N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-(oxan-4-yl)acetamide?
The InChIKey is OMZPIIRKZVDSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-14-3-5-16(6-4-14)21-12-9-18(2)17(19)13-15-7-10-20-11-8-15/h3-6,15H,7-13H2,1-2H3.
What are the key properties of N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-(oxan-4-yl)acetamide?
N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-(oxan-4-yl)acetamide has a molecular weight of 307.46 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-(oxan-4-yl)acetamide is sourced from PubChem (CID 50960621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).