[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone

C12H17N3O3S — CID 55217648

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESCC(N)C1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C12H17N3O3S/c1-8(13)9-4-6-14(7-5-9)12(16)10-2-3-11(19-10)15(17)18/h2-3,8-9H,4-7,13H2,1H3
InChIKeyWXUGSSUTWJCQRB-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.86
Rot. Bonds3

About [4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone

[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone (PubChem CID 55217648) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone
PubChem CID55217648
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESCC(N)C1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C12H17N3O3S/c1-8(13)9-4-6-14(7-5-9)12(16)10-2-3-11(19-10)15(17)18/h2-3,8-9H,4-7,13H2,1H3
InChIKeyWXUGSSUTWJCQRB-UHFFFAOYSA-N
XLogP1.86
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.86
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

[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride
CID 119520582
[4-(1-aminoethyl)piperidin-1-yl]-(5-bromothiophen-2-yl)methanone;hydrochloride
CID 119520055
2-amino-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120788398
[(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 81468887
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 55216874
(3-chloro-4-methylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone
CID 114033539
[4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 63595851
[3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 62370606
1-(5-nitrothiophene-2-carbonyl)piperidin-4-one
CID 103600797
[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-(2-propan-2-yloxyphenyl)methanone
CID 86894253
N-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43077005
[4-(1-aminoethyl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
CID 80537973

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone (CID 55217648) is [4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone is CC(N)C1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The InChIKey is WXUGSSUTWJCQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-8(13)9-4-6-14(7-5-9)12(16)10-2-3-11(19-10)15(17)18/h2-3,8-9H,4-7,13H2,1H3.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone has a molecular weight of 283.35 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone is sourced from PubChem (CID 55217648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).