(4-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride

C14H16ClN3O3S — CID 119374130

IUPAC(4-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
SMILESCl.NC1CCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)CC1
InChIInChI=1S/C14H15N3O3S.ClH/c15-10-3-5-16(6-4-10)14(18)13-8-9-7-11(17(19)20)1-2-12(9)21-13;/h1-2,7-8,10H,3-6,15H2;1H
InChIKeyBAVASHYAUTUPES-UHFFFAOYSA-N
MW341.82 g/mol
LogP2.79
Rot. Bonds2

About (4-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride

(4-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride (PubChem CID 119374130) has the molecular formula C14H16ClN3O3S and a molecular weight of 341.82 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
PubChem CID119374130
Molecular FormulaC14H16ClN3O3S
Molecular Weight341.82 g/mol
Exact Mass341.06
IUPAC Name(4-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
SMILESCl.NC1CCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)CC1
InChIInChI=1S/C14H15N3O3S.ClH/c15-10-3-5-16(6-4-10)14(18)13-8-9-7-11(17(19)20)1-2-12(9)21-13;/h1-2,7-8,10H,3-6,15H2;1H
InChIKeyBAVASHYAUTUPES-UHFFFAOYSA-N
XLogP2.79
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 52.79
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

ethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 2336992
1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone
CID 119415603
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120658742
[(3R)-3-aminopyrrolidin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 119409997
(5-nitro-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996833
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120805166
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
CID 9489435
3,4-dihydro-1H-isoquinolin-2-yl-(5-nitro-1-benzothiophen-2-yl)methanone
CID 5006569
5-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 122119411
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
CID 131866422
CID 131866422
(4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119376661

Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride?
The IUPAC name of (4-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride (CID 119374130) is (4-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride.
What is the SMILES notation for (4-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride?
The canonical SMILES for (4-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride is Cl.NC1CCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)CC1.
What is the InChIKey of (4-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride?
The InChIKey is BAVASHYAUTUPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S.ClH/c15-10-3-5-16(6-4-10)14(18)13-8-9-7-11(17(19)20)1-2-12(9)21-13;/h1-2,7-8,10H,3-6,15H2;1H.
What are the key properties of (4-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride?
(4-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride has a molecular weight of 341.82 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride is sourced from PubChem (CID 119374130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).