N-[1-(2-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide

C18H25N3O4S — CID 112793006

IUPACN-[1-(2-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCCCC1C
InChIInChI=1S/C18H25N3O4S/c1-13-6-3-4-10-20(13)18(23)16(9-11-26-2)19-17(22)14-7-5-8-15(12-14)21(24)25/h5,7-8,12-13,16H,3-4,6,9-11H2,1-2H3,(H,19,22)
InChIKeyPPTWPYZWZHPFOB-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.85
Rot. Bonds7

About N-[1-(2-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide

N-[1-(2-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide (PubChem CID 112793006) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is N-[1-(2-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(2-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
PubChem CID112793006
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC NameN-[1-(2-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCCCC1C
InChIInChI=1S/C18H25N3O4S/c1-13-6-3-4-10-20(13)18(23)16(9-11-26-2)19-17(22)14-7-5-8-15(12-14)21(24)25/h5,7-8,12-13,16H,3-4,6,9-11H2,1-2H3,(H,19,22)
InChIKeyPPTWPYZWZHPFOB-UHFFFAOYSA-N
XLogP2.85
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.85
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

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-nitrobenzamide;hydrochloride
CID 119373277
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-[1-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 55447119
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55324112
[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
CID 40541675
N-[1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55564684
3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid
CID 119221525
N-[4-methylsulfanyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide
CID 119510334
N-[1-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 55845552
N-[4-methylsulfanyl-1-[methyl(3,3,3-trifluoropropyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide
CID 56549091

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-(2-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide (CID 112793006) is N-[1-(2-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-(2-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-(2-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide is CSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCCCC1C.
What is the InChIKey of N-[1-(2-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The InChIKey is PPTWPYZWZHPFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-13-6-3-4-10-20(13)18(23)16(9-11-26-2)19-17(22)14-7-5-8-15(12-14)21(24)25/h5,7-8,12-13,16H,3-4,6,9-11H2,1-2H3,(H,19,22).
What are the key properties of N-[1-(2-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide?
N-[1-(2-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide has a molecular weight of 379.48 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 112793006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).