1-(2-methylpiperidin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one

C15H20N2O3S — CID 78790966

IUPAC1-(2-methylpiperidin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1C
InChIInChI=1S/C15H20N2O3S/c1-11-5-3-4-10-16(11)15(18)12(2)21-14-8-6-13(7-9-14)17(19)20/h6-9,11-12H,3-5,10H2,1-2H3
InChIKeyYQJXFGCZDJHKFF-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.48
Rot. Bonds4

About 1-(2-methylpiperidin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one

1-(2-methylpiperidin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one (PubChem CID 78790966) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-(2-methylpiperidin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(2-methylpiperidin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
PubChem CID78790966
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name1-(2-methylpiperidin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1C
InChIInChI=1S/C15H20N2O3S/c1-11-5-3-4-10-16(11)15(18)12(2)21-14-8-6-13(7-9-14)17(19)20/h6-9,11-12H,3-5,10H2,1-2H3
InChIKeyYQJXFGCZDJHKFF-UHFFFAOYSA-N
XLogP3.48
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119410383
1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119560909
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119517897
2-methyl-N-(4-nitrophenyl)piperidine-1-carboxamide
CID 3456969
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfanylpropanoate
CID 29328450
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one;hydrochloride
CID 119593855
N-[(2S)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-2-(4-nitrophenoxy)acetamide
CID 95272265
(2S)-1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
CID 66262701
1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 71845715
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 120655579
1-(4-ethyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 56786194
2-(4-nitrophenyl)sulfanyl-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 86971236

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpiperidin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one?
The IUPAC name of 1-(2-methylpiperidin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one (CID 78790966) is 1-(2-methylpiperidin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(2-methylpiperidin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-(2-methylpiperidin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1C.
What is the InChIKey of 1-(2-methylpiperidin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one?
The InChIKey is YQJXFGCZDJHKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-11-5-3-4-10-16(11)15(18)12(2)21-14-8-6-13(7-9-14)17(19)20/h6-9,11-12H,3-5,10H2,1-2H3.
What are the key properties of 1-(2-methylpiperidin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one?
1-(2-methylpiperidin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one has a molecular weight of 308.40 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpiperidin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one is sourced from PubChem (CID 78790966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).