2-amino-1-[3-[(4-nitrophenyl)methylsulfanyl]piperidin-1-yl]ethanone

C14H19N3O3S — CID 84755235

IUPAC2-amino-1-[3-[(4-nitrophenyl)methylsulfanyl]piperidin-1-yl]ethanone
SMILESNCC(=O)N1CCCC(SCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H19N3O3S/c15-8-14(18)16-7-1-2-13(9-16)21-10-11-3-5-12(6-4-11)17(19)20/h3-6,13H,1-2,7-10,15H2
InChIKeyYAHUBFSYQYXNNI-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.78
Rot. Bonds5

About 2-amino-1-[3-[(4-nitrophenyl)methylsulfanyl]piperidin-1-yl]ethanone

2-amino-1-[3-[(4-nitrophenyl)methylsulfanyl]piperidin-1-yl]ethanone (PubChem CID 84755235) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-amino-1-[3-[(4-nitrophenyl)methylsulfanyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[3-[(4-nitrophenyl)methylsulfanyl]piperidin-1-yl]ethanone
PubChem CID84755235
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name2-amino-1-[3-[(4-nitrophenyl)methylsulfanyl]piperidin-1-yl]ethanone
SMILESNCC(=O)N1CCCC(SCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H19N3O3S/c15-8-14(18)16-7-1-2-13(9-16)21-10-11-3-5-12(6-4-11)17(19)20/h3-6,13H,1-2,7-10,15H2
InChIKeyYAHUBFSYQYXNNI-UHFFFAOYSA-N
XLogP1.78
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3S)-3-hydroxypiperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 107224880
1-(3-hydroxypyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 62916916
1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one
CID 69030579
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276
(3R)-3-aminooxypiperidine-1-carboxylic acid;1-(chloromethyl)-4-nitrobenzene
CID 162216244
1-(3-aminoazetidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 65245101
2-(4-nitrophenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 122255781
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
3-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 28654790
[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 40543994
(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-ol
CID 764103
1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910124

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-[(4-nitrophenyl)methylsulfanyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[3-[(4-nitrophenyl)methylsulfanyl]piperidin-1-yl]ethanone (CID 84755235) is 2-amino-1-[3-[(4-nitrophenyl)methylsulfanyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[3-[(4-nitrophenyl)methylsulfanyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[3-[(4-nitrophenyl)methylsulfanyl]piperidin-1-yl]ethanone is NCC(=O)N1CCCC(SCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 2-amino-1-[3-[(4-nitrophenyl)methylsulfanyl]piperidin-1-yl]ethanone?
The InChIKey is YAHUBFSYQYXNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c15-8-14(18)16-7-1-2-13(9-16)21-10-11-3-5-12(6-4-11)17(19)20/h3-6,13H,1-2,7-10,15H2.
What are the key properties of 2-amino-1-[3-[(4-nitrophenyl)methylsulfanyl]piperidin-1-yl]ethanone?
2-amino-1-[3-[(4-nitrophenyl)methylsulfanyl]piperidin-1-yl]ethanone has a molecular weight of 309.39 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-[(4-nitrophenyl)methylsulfanyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 84755235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).