3-amino-N-[[1-[2-(4-nitrophenyl)sulfanylacetyl]piperidin-2-yl]methyl]propanamide;hydrochloride

C17H25ClN4O4S — CID 120579500

IUPAC3-amino-N-[[1-[2-(4-nitrophenyl)sulfanylacetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
SMILESCl.NCCC(=O)NCC1CCCCN1C(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H24N4O4S.ClH/c18-9-8-16(22)19-11-14-3-1-2-10-20(14)17(23)12-26-15-6-4-13(5-7-15)21(24)25;/h4-7,14H,1-3,8-12,18H2,(H,19,22);1H
InChIKeyARMDZSAISJGRFF-UHFFFAOYSA-N
MW416.93 g/mol
LogP1.95
Rot. Bonds8

About 3-amino-N-[[1-[2-(4-nitrophenyl)sulfanylacetyl]piperidin-2-yl]methyl]propanamide;hydrochloride

3-amino-N-[[1-[2-(4-nitrophenyl)sulfanylacetyl]piperidin-2-yl]methyl]propanamide;hydrochloride (PubChem CID 120579500) has the molecular formula C17H25ClN4O4S and a molecular weight of 416.93 g/mol. Its IUPAC name is 3-amino-N-[[1-[2-(4-nitrophenyl)sulfanylacetyl]piperidin-2-yl]methyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[[1-[2-(4-nitrophenyl)sulfanylacetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
PubChem CID120579500
Molecular FormulaC17H25ClN4O4S
Molecular Weight416.93 g/mol
Exact Mass416.13
IUPAC Name3-amino-N-[[1-[2-(4-nitrophenyl)sulfanylacetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
SMILESCl.NCCC(=O)NCC1CCCCN1C(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H24N4O4S.ClH/c18-9-8-16(22)19-11-14-3-1-2-10-20(14)17(23)12-26-15-6-4-13(5-7-15)21(24)25;/h4-7,14H,1-3,8-12,18H2,(H,19,22);1H
InChIKeyARMDZSAISJGRFF-UHFFFAOYSA-N
XLogP1.95
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 51.95
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

3-amino-N-[[1-[3-(4-nitropyrazol-1-yl)propanoyl]piperidin-2-yl]methyl]propanamide
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3-amino-N-[[1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
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3-amino-N-[[1-(4-oxo-4-phenylbutanoyl)piperidin-2-yl]methyl]propanamide;hydrochloride
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3-amino-N-[[1-(4-phenylbutanoyl)piperidin-2-yl]methyl]propanamide
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3-amino-N-[[1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidin-2-yl]methyl]propanamide
CID 120911164
3-amino-N-[[1-[2-(4-bromophenyl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120578254
3-amino-N-[[1-[2-(4-methylphenyl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
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3-amino-N-[[1-(3-naphthalen-2-ylpropanoyl)piperidin-2-yl]methyl]propanamide
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3-amino-N-[[1-(3-cyclopentylpropanoyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579242
3-amino-N-[[1-[2-(4-chlorophenyl)acetyl]piperidin-2-yl]methyl]propanamide
CID 120578635
3-amino-N-[[1-(5-methyl-4-nitrothiophene-2-carbonyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579140
3-amino-N-[[1-(3-methoxypropanoyl)piperidin-2-yl]methyl]propanamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-[2-(4-nitrophenyl)sulfanylacetyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
The IUPAC name of 3-amino-N-[[1-[2-(4-nitrophenyl)sulfanylacetyl]piperidin-2-yl]methyl]propanamide;hydrochloride (CID 120579500) is 3-amino-N-[[1-[2-(4-nitrophenyl)sulfanylacetyl]piperidin-2-yl]methyl]propanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[[1-[2-(4-nitrophenyl)sulfanylacetyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[[1-[2-(4-nitrophenyl)sulfanylacetyl]piperidin-2-yl]methyl]propanamide;hydrochloride is Cl.NCCC(=O)NCC1CCCCN1C(=O)CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-amino-N-[[1-[2-(4-nitrophenyl)sulfanylacetyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
The InChIKey is ARMDZSAISJGRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S.ClH/c18-9-8-16(22)19-11-14-3-1-2-10-20(14)17(23)12-26-15-6-4-13(5-7-15)21(24)25;/h4-7,14H,1-3,8-12,18H2,(H,19,22);1H.
What are the key properties of 3-amino-N-[[1-[2-(4-nitrophenyl)sulfanylacetyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
3-amino-N-[[1-[2-(4-nitrophenyl)sulfanylacetyl]piperidin-2-yl]methyl]propanamide;hydrochloride has a molecular weight of 416.93 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1-[2-(4-nitrophenyl)sulfanylacetyl]piperidin-2-yl]methyl]propanamide;hydrochloride is sourced from PubChem (CID 120579500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).