2-[(5-nitrothiophen-3-yl)methylamino]-1-piperidin-1-ylethanone

C12H17N3O3S — CID 115599090

IUPAC2-[(5-nitrothiophen-3-yl)methylamino]-1-piperidin-1-ylethanone
SMILESO=C(CNCc1csc([N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C12H17N3O3S/c16-11(14-4-2-1-3-5-14)8-13-7-10-6-12(15(17)18)19-9-10/h6,9,13H,1-5,7-8H2
InChIKeyODTALZJGWWECKO-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.76
Rot. Bonds5

About 2-[(5-nitrothiophen-3-yl)methylamino]-1-piperidin-1-ylethanone

2-[(5-nitrothiophen-3-yl)methylamino]-1-piperidin-1-ylethanone (PubChem CID 115599090) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[(5-nitrothiophen-3-yl)methylamino]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(5-nitrothiophen-3-yl)methylamino]-1-piperidin-1-ylethanone
PubChem CID115599090
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-[(5-nitrothiophen-3-yl)methylamino]-1-piperidin-1-ylethanone
SMILESO=C(CNCc1csc([N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C12H17N3O3S/c16-11(14-4-2-1-3-5-14)8-13-7-10-6-12(15(17)18)19-9-10/h6,9,13H,1-5,7-8H2
InChIKeyODTALZJGWWECKO-UHFFFAOYSA-N
XLogP1.76
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.76
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

2-[(3-bromo-5-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 103351027
2-[(4-methyl-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 115581331
1-(azepan-1-yl)-2-(thiophen-3-ylmethylamino)ethanone
CID 60975399
2-[(5-nitrofuran-2-yl)methylamino]-1-piperidin-1-ylethanone
CID 112689835
2-[(4-methylsulfonylphenyl)methylamino]-1-piperidin-1-ylethanone
CID 61066727
4-[(5-nitrothiophen-3-yl)methylamino]butanamide
CID 60863590
(5-nitrothiophen-3-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 55817830
1-pyrrolidin-1-yl-2-[(3,4,5-trifluorophenyl)methylamino]ethanone
CID 112689137
1-(azepan-1-yl)-2-[[3-(hydroxymethyl)phenyl]methylamino]ethanone
CID 107230604
3-(2-methylpiperidin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine
CID 60810717
N,N-dimethyl-1-[[(5-nitrothiophen-3-yl)methylamino]methyl]cyclobutan-1-amine
CID 105414456
1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 54921137

Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitrothiophen-3-yl)methylamino]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(5-nitrothiophen-3-yl)methylamino]-1-piperidin-1-ylethanone (CID 115599090) is 2-[(5-nitrothiophen-3-yl)methylamino]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(5-nitrothiophen-3-yl)methylamino]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(5-nitrothiophen-3-yl)methylamino]-1-piperidin-1-ylethanone is O=C(CNCc1csc([N+](=O)[O-])c1)N1CCCCC1.
What is the InChIKey of 2-[(5-nitrothiophen-3-yl)methylamino]-1-piperidin-1-ylethanone?
The InChIKey is ODTALZJGWWECKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c16-11(14-4-2-1-3-5-14)8-13-7-10-6-12(15(17)18)19-9-10/h6,9,13H,1-5,7-8H2.
What are the key properties of 2-[(5-nitrothiophen-3-yl)methylamino]-1-piperidin-1-ylethanone?
2-[(5-nitrothiophen-3-yl)methylamino]-1-piperidin-1-ylethanone has a molecular weight of 283.35 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitrothiophen-3-yl)methylamino]-1-piperidin-1-ylethanone is sourced from PubChem (CID 115599090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).