4-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride

C16H23ClN4O4S — CID 119592894

IUPAC4-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
SMILESCC(N)C1CCCN(C(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])C1.Cl
InChIInChI=1S/C16H22N4O4S.ClH/c1-10(17)12-3-2-6-19(8-12)15(21)9-25-14-5-4-11(16(18)22)7-13(14)20(23)24;/h4-5,7,10,12H,2-3,6,8-9,17H2,1H3,(H2,18,22);1H
InChIKeyCLMALZSXQFWXDC-UHFFFAOYSA-N
MW402.90 g/mol
LogP1.79
Rot. Bonds6

About 4-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride

4-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride (PubChem CID 119592894) has the molecular formula C16H23ClN4O4S and a molecular weight of 402.90 g/mol. Its IUPAC name is 4-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name4-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
PubChem CID119592894
Molecular FormulaC16H23ClN4O4S
Molecular Weight402.90 g/mol
Exact Mass402.11
IUPAC Name4-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
SMILESCC(N)C1CCCN(C(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])C1.Cl
InChIInChI=1S/C16H22N4O4S.ClH/c1-10(17)12-3-2-6-19(8-12)15(21)9-25-14-5-4-11(16(18)22)7-13(14)20(23)24;/h4-5,7,10,12H,2-3,6,8-9,17H2,1H3,(H2,18,22);1H
InChIKeyCLMALZSXQFWXDC-UHFFFAOYSA-N
XLogP1.79
TPSA132.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119516903
3-nitro-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide
CID 4614449
4-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119434625
1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid
CID 119354513
[3-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone
CID 119596338
(2R,3R)-1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114816
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride
CID 119592640
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119593816
(3aS,6aR)-2-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681921
[3-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119594599
[3-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride
CID 119596427
3-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 103976893

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride?
The IUPAC name of 4-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride (CID 119592894) is 4-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for 4-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride?
The canonical SMILES for 4-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride is CC(N)C1CCCN(C(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])C1.Cl.
What is the InChIKey of 4-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride?
The InChIKey is CLMALZSXQFWXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S.ClH/c1-10(17)12-3-2-6-19(8-12)15(21)9-25-14-5-4-11(16(18)22)7-13(14)20(23)24;/h4-5,7,10,12H,2-3,6,8-9,17H2,1H3,(H2,18,22);1H.
What are the key properties of 4-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride?
4-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride has a molecular weight of 402.90 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119592894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).