N-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide;hydrochloride

C17H25ClN4O4S — CID 119373277

IUPACN-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide;hydrochloride
SMILESCSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCC(N)CC1.Cl
InChIInChI=1S/C17H24N4O4S.ClH/c1-26-10-7-15(17(23)20-8-5-13(18)6-9-20)19-16(22)12-3-2-4-14(11-12)21(24)25;/h2-4,11,13,15H,5-10,18H2,1H3,(H,19,22);1H
InChIKeyOLTRRUFMZUXZFV-UHFFFAOYSA-N
MW416.93 g/mol
LogP1.82
Rot. Bonds7

About N-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide;hydrochloride

N-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide;hydrochloride (PubChem CID 119373277) has the molecular formula C17H25ClN4O4S and a molecular weight of 416.93 g/mol. Its IUPAC name is N-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide;hydrochloride
PubChem CID119373277
Molecular FormulaC17H25ClN4O4S
Molecular Weight416.93 g/mol
Exact Mass416.13
IUPAC NameN-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide;hydrochloride
SMILESCSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCC(N)CC1.Cl
InChIInChI=1S/C17H24N4O4S.ClH/c1-26-10-7-15(17(23)20-8-5-13(18)6-9-20)19-16(22)12-3-2-4-14(11-12)21(24)25;/h2-4,11,13,15H,5-10,18H2,1H3,(H,19,22);1H
InChIKeyOLTRRUFMZUXZFV-UHFFFAOYSA-N
XLogP1.82
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 51.82
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

N-[4-methylsulfanyl-1-oxo-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]butan-2-yl]-3-nitrobenzamide
CID 55340269
N-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119373540
N-[1-(1,4-diazepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 119414624
N-[1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119373398
N-[1-(2-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 112793006
N-[1-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 55447119
(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 7063439
(2-morpholin-4-yl-2-oxoethyl) 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55324212
N-[1-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119517457
N-[4-methylsulfanyl-1-oxo-1-(piperidin-3-ylmethylamino)butan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119460361
N-[1-(3-aminopiperidin-1-yl)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 119377800
N-[1-[4-(acetamidomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55746092

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide;hydrochloride?
The IUPAC name of N-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide;hydrochloride (CID 119373277) is N-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide;hydrochloride is CSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCC(N)CC1.Cl.
What is the InChIKey of N-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide;hydrochloride?
The InChIKey is OLTRRUFMZUXZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S.ClH/c1-26-10-7-15(17(23)20-8-5-13(18)6-9-20)19-16(22)12-3-2-4-14(11-12)21(24)25;/h2-4,11,13,15H,5-10,18H2,1H3,(H,19,22);1H.
What are the key properties of N-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide;hydrochloride?
N-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide;hydrochloride has a molecular weight of 416.93 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119373277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).