N-[4-methylsulfanyl-1-oxo-1-(piperidin-3-ylmethylamino)butan-2-yl]-3-nitrobenzamide;hydrochloride

C18H27ClN4O4S — CID 119460361

IUPACN-[4-methylsulfanyl-1-oxo-1-(piperidin-3-ylmethylamino)butan-2-yl]-3-nitrobenzamide;hydrochloride
SMILESCSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCC1CCCNC1.Cl
InChIInChI=1S/C18H26N4O4S.ClH/c1-27-9-7-16(18(24)20-12-13-4-3-8-19-11-13)21-17(23)14-5-2-6-15(10-14)22(25)26;/h2,5-6,10,13,16,19H,3-4,7-9,11-12H2,1H3,(H,20,24)(H,21,23);1H
InChIKeyGFXUVJVBLODVEC-UHFFFAOYSA-N
MW430.96 g/mol
LogP1.98
Rot. Bonds9

About N-[4-methylsulfanyl-1-oxo-1-(piperidin-3-ylmethylamino)butan-2-yl]-3-nitrobenzamide;hydrochloride

N-[4-methylsulfanyl-1-oxo-1-(piperidin-3-ylmethylamino)butan-2-yl]-3-nitrobenzamide;hydrochloride (PubChem CID 119460361) has the molecular formula C18H27ClN4O4S and a molecular weight of 430.96 g/mol. Its IUPAC name is N-[4-methylsulfanyl-1-oxo-1-(piperidin-3-ylmethylamino)butan-2-yl]-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-methylsulfanyl-1-oxo-1-(piperidin-3-ylmethylamino)butan-2-yl]-3-nitrobenzamide;hydrochloride
PubChem CID119460361
Molecular FormulaC18H27ClN4O4S
Molecular Weight430.96 g/mol
Exact Mass430.14
IUPAC NameN-[4-methylsulfanyl-1-oxo-1-(piperidin-3-ylmethylamino)butan-2-yl]-3-nitrobenzamide;hydrochloride
SMILESCSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCC1CCCNC1.Cl
InChIInChI=1S/C18H26N4O4S.ClH/c1-27-9-7-16(18(24)20-12-13-4-3-8-19-11-13)21-17(23)14-5-2-6-15(10-14)22(25)26;/h2,5-6,10,13,16,19H,3-4,7-9,11-12H2,1H3,(H,20,24)(H,21,23);1H
InChIKeyGFXUVJVBLODVEC-UHFFFAOYSA-N
XLogP1.98
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 51.98
H-Bond Donors ≤ 53
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-(pyrrolidin-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide
CID 119510334
4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(piperidin-3-ylmethyl)butanamide;hydrochloride
CID 119463373
N-[4-methylsulfanyl-1-oxo-1-(2-piperidin-3-ylethylamino)butan-2-yl]benzamide;hydrochloride
CID 119556197
N-[1-(1,4-diazepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 119414624
(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 7063439
N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 9391406
N-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119373277
3-nitro-N-(2-piperidin-3-ylethyl)benzamide
CID 63628022
3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid
CID 119221525
N-[(2R)-1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 8760087
N-[1-(2-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 112793006
N-[(2S)-4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 9179530

Frequently Asked Questions

What is the IUPAC name of N-[4-methylsulfanyl-1-oxo-1-(piperidin-3-ylmethylamino)butan-2-yl]-3-nitrobenzamide;hydrochloride?
The IUPAC name of N-[4-methylsulfanyl-1-oxo-1-(piperidin-3-ylmethylamino)butan-2-yl]-3-nitrobenzamide;hydrochloride (CID 119460361) is N-[4-methylsulfanyl-1-oxo-1-(piperidin-3-ylmethylamino)butan-2-yl]-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[4-methylsulfanyl-1-oxo-1-(piperidin-3-ylmethylamino)butan-2-yl]-3-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[4-methylsulfanyl-1-oxo-1-(piperidin-3-ylmethylamino)butan-2-yl]-3-nitrobenzamide;hydrochloride is CSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCC1CCCNC1.Cl.
What is the InChIKey of N-[4-methylsulfanyl-1-oxo-1-(piperidin-3-ylmethylamino)butan-2-yl]-3-nitrobenzamide;hydrochloride?
The InChIKey is GFXUVJVBLODVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S.ClH/c1-27-9-7-16(18(24)20-12-13-4-3-8-19-11-13)21-17(23)14-5-2-6-15(10-14)22(25)26;/h2,5-6,10,13,16,19H,3-4,7-9,11-12H2,1H3,(H,20,24)(H,21,23);1H.
What are the key properties of N-[4-methylsulfanyl-1-oxo-1-(piperidin-3-ylmethylamino)butan-2-yl]-3-nitrobenzamide;hydrochloride?
N-[4-methylsulfanyl-1-oxo-1-(piperidin-3-ylmethylamino)butan-2-yl]-3-nitrobenzamide;hydrochloride has a molecular weight of 430.96 g/mol, XLogP of 1.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methylsulfanyl-1-oxo-1-(piperidin-3-ylmethylamino)butan-2-yl]-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119460361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).