4-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzamide

C16H23N3O5S — CID 133496952

IUPAC4-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzamide
SMILESCCC1(CC)CN(c2ccc(C(=O)NC)cc2[N+](=O)[O-])CCS1(=O)=O
InChIInChI=1S/C16H23N3O5S/c1-4-16(5-2)11-18(8-9-25(16,23)24)13-7-6-12(15(20)17-3)10-14(13)19(21)22/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,17,20)
InChIKeyWGTRIEYHZSGOQU-UHFFFAOYSA-N
MW369.44 g/mol
LogP1.75
Rot. Bonds5

About 4-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzamide

4-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzamide (PubChem CID 133496952) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is 4-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzamide
PubChem CID133496952
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Name4-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzamide
SMILESCCC1(CC)CN(c2ccc(C(=O)NC)cc2[N+](=O)[O-])CCS1(=O)=O
InChIInChI=1S/C16H23N3O5S/c1-4-16(5-2)11-18(8-9-25(16,23)24)13-7-6-12(15(20)17-3)10-14(13)19(21)22/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,17,20)
InChIKeyWGTRIEYHZSGOQU-UHFFFAOYSA-N
XLogP1.75
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.75
H-Bond Donors ≤ 51
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

4-(5-azaspiro[2.5]octan-5-yl)-N-methyl-3-nitrobenzamide
CID 133481095
N-ethyl-4-[4-(methylcarbamoyl)-2-nitrophenyl]piperazine-1-carboxamide
CID 133367068
4-(4-hydroxypiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 47370355
4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide
CID 133323339
4-[4-(cyclopropylamino)piperidin-1-yl]-N-methyl-3-nitrobenzamide
CID 133381220
4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide
CID 78998954
N-methyl-2-[1-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]benzamide
CID 143806198
N-[2-(methylcarbamoyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 34752127
N-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-nitrobenzamide
CID 133315501
3-(3-hydroxy-3-methylazetidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82988947
N-ethyl-4-morpholin-4-yl-3-nitrobenzamide
CID 18162145
4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-N-methyl-3-nitrobenzamide
CID 133272989

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzamide (CID 133496952) is 4-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzamide is CCC1(CC)CN(c2ccc(C(=O)NC)cc2[N+](=O)[O-])CCS1(=O)=O.
What is the InChIKey of 4-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzamide?
The InChIKey is WGTRIEYHZSGOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-4-16(5-2)11-18(8-9-25(16,23)24)13-7-6-12(15(20)17-3)10-14(13)19(21)22/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,17,20).
What are the key properties of 4-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzamide?
4-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzamide has a molecular weight of 369.44 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 133496952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).