[3-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride

C12H18ClN3O3S — CID 119595443

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)c2csc([N+](=O)[O-])c2)C1.Cl
InChIInChI=1S/C12H17N3O3S.ClH/c1-8(13)9-3-2-4-14(6-9)12(16)10-5-11(15(17)18)19-7-10;/h5,7-9H,2-4,6,13H2,1H3;1H
InChIKeyNFFGJKIHBHQLKI-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.28
Rot. Bonds3

About [3-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride

[3-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride (PubChem CID 119595443) has the molecular formula C12H18ClN3O3S and a molecular weight of 319.81 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride
PubChem CID119595443
Molecular FormulaC12H18ClN3O3S
Molecular Weight319.81 g/mol
Exact Mass319.08
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)c2csc([N+](=O)[O-])c2)C1.Cl
InChIInChI=1S/C12H17N3O3S.ClH/c1-8(13)9-3-2-4-14(6-9)12(16)10-5-11(15(17)18)19-7-10;/h5,7-9H,2-4,6,13H2,1H3;1H
InChIKeyNFFGJKIHBHQLKI-UHFFFAOYSA-N
XLogP2.28
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.28
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

[3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone;hydrochloride
CID 119594735
(5-nitrothiophen-3-yl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
CID 63240649
(3R)-1-(5-nitrothiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 81118673
(3S)-1-(5-nitrothiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 78925309
[3-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119594599
[3-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone
CID 119596338
[3-(1-aminoethyl)piperidin-1-yl]-(4-iodophenyl)methanone;hydrochloride
CID 119592641
[3-(1-aminoethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119596663
[3-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride
CID 119596427
[3-(1-aminoethyl)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 119592720
3-[3-(1-aminoethyl)piperidine-1-carbonyl]benzamide;hydrochloride
CID 119595557
[3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119594442

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride (CID 119595443) is [3-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride is CC(N)C1CCCN(C(=O)c2csc([N+](=O)[O-])c2)C1.Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride?
The InChIKey is NFFGJKIHBHQLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S.ClH/c1-8(13)9-3-2-4-14(6-9)12(16)10-5-11(15(17)18)19-7-10;/h5,7-9H,2-4,6,13H2,1H3;1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride?
[3-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride has a molecular weight of 319.81 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride is sourced from PubChem (CID 119595443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).