1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one;hydrochloride

C16H24ClN3O3S — CID 119593855

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one;hydrochloride
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC(C(C)N)C1.Cl
InChIInChI=1S/C16H23N3O3S.ClH/c1-11(17)13-4-3-9-18(10-13)16(20)12(2)23-15-7-5-14(6-8-15)19(21)22;/h5-8,11-13H,3-4,9-10,17H2,1-2H3;1H
InChIKeyAYGXAPXUMHJXKS-UHFFFAOYSA-N
MW373.91 g/mol
LogP3.08
Rot. Bonds5

About 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one;hydrochloride

1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one;hydrochloride (PubChem CID 119593855) has the molecular formula C16H24ClN3O3S and a molecular weight of 373.91 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one;hydrochloride
PubChem CID119593855
Molecular FormulaC16H24ClN3O3S
Molecular Weight373.91 g/mol
Exact Mass373.12
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one;hydrochloride
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC(C(C)N)C1.Cl
InChIInChI=1S/C16H23N3O3S.ClH/c1-11(17)13-4-3-9-18(10-13)16(20)12(2)23-15-7-5-14(6-8-15)19(21)22;/h5-8,11-13H,3-4,9-10,17H2,1-2H3;1H
InChIKeyAYGXAPXUMHJXKS-UHFFFAOYSA-N
XLogP3.08
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.91
LogP ≤ 53.08
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

1-[4-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119517897
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119410383
N-[4-[1-[3-(1-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 119595041
1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119560909
2-(4-nitrophenyl)sulfanyl-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 86971236
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 120655579
1-(4-ethyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 56786194
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone;hydrochloride
CID 119594740
1-(2-methylpiperidin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 78790966
N-[4-[1-(3-aminopiperidin-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 119379764
1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 71845715
1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 86813045

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one;hydrochloride?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one;hydrochloride (CID 119593855) is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one;hydrochloride is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC(C(C)N)C1.Cl.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one;hydrochloride?
The InChIKey is AYGXAPXUMHJXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S.ClH/c1-11(17)13-4-3-9-18(10-13)16(20)12(2)23-15-7-5-14(6-8-15)19(21)22;/h5-8,11-13H,3-4,9-10,17H2,1-2H3;1H.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one;hydrochloride?
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one;hydrochloride has a molecular weight of 373.91 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one;hydrochloride is sourced from PubChem (CID 119593855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).