N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide

C19H29N3O3S — CID 60569339

IUPACN-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)NCC(C)(C)N2CC(C)CC(C)C2)c1
InChIInChI=1S/C19H29N3O3S/c1-13-8-14(2)11-21(10-13)19(3,4)12-20-18(23)16-9-15(26-5)6-7-17(16)22(24)25/h6-7,9,13-14H,8,10-12H2,1-5H3,(H,20,23)
InChIKeyVFINWUBNZFRPDZ-UHFFFAOYSA-N
MW379.53 g/mol
LogP3.80
Rot. Bonds6

About N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide

N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide (PubChem CID 60569339) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide
PubChem CID60569339
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC NameN-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)NCC(C)(C)N2CC(C)CC(C)C2)c1
InChIInChI=1S/C19H29N3O3S/c1-13-8-14(2)11-21(10-13)19(3,4)12-20-18(23)16-9-15(26-5)6-7-17(16)22(24)25/h6-7,9,13-14H,8,10-12H2,1-5H3,(H,20,23)
InChIKeyVFINWUBNZFRPDZ-UHFFFAOYSA-N
XLogP3.80
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 53.80
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-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-2-methyl-3-nitrobenzamide
CID 60569147
methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate
CID 27682547
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 55527475
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
N-(4-methylcyclohexyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27020308
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
methyl 2-hydroxy-3-[(5-methylsulfanyl-2-nitrobenzoyl)amino]propanoate
CID 103879308
5-methylsulfanyl-2-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 35353392
5-methylsulfanyl-2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052978
5-methylsulfanyl-2-nitro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide
CID 86929022
N-(2-amino-2-oxoethoxy)-5-methylsulfanyl-2-nitrobenzamide
CID 112550884
N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 103767342

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide?
The IUPAC name of N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide (CID 60569339) is N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide.
What is the SMILES notation for N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide?
The canonical SMILES for N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide is CSc1ccc([N+](=O)[O-])c(C(=O)NCC(C)(C)N2CC(C)CC(C)C2)c1.
What is the InChIKey of N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide?
The InChIKey is VFINWUBNZFRPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-13-8-14(2)11-21(10-13)19(3,4)12-20-18(23)16-9-15(26-5)6-7-17(16)22(24)25/h6-7,9,13-14H,8,10-12H2,1-5H3,(H,20,23).
What are the key properties of N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide?
N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide has a molecular weight of 379.53 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide is sourced from PubChem (CID 60569339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).