N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-5-nitropyridine-3-carboxamide

C13H18N4O5S — CID 51079802

IUPACN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-5-nitropyridine-3-carboxamide
SMILESCc1ncc([N+](=O)[O-])cc1C(=O)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C13H18N4O5S/c1-10-12(8-11(9-15-10)17(19)20)13(18)14-2-3-16-4-6-23(21,22)7-5-16/h8-9H,2-7H2,1H3,(H,14,18)
InChIKeyGDLYHTSBGLHCMX-UHFFFAOYSA-N
MW342.38 g/mol
LogP-0.24
Rot. Bonds5

About N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-5-nitropyridine-3-carboxamide

N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-5-nitropyridine-3-carboxamide (PubChem CID 51079802) has the molecular formula C13H18N4O5S and a molecular weight of 342.38 g/mol. Its IUPAC name is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-5-nitropyridine-3-carboxamide
PubChem CID51079802
Molecular FormulaC13H18N4O5S
Molecular Weight342.38 g/mol
Exact Mass342.10
IUPAC NameN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-5-nitropyridine-3-carboxamide
SMILESCc1ncc([N+](=O)[O-])cc1C(=O)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C13H18N4O5S/c1-10-12(8-11(9-15-10)17(19)20)13(18)14-2-3-16-4-6-23(21,22)7-5-16/h8-9H,2-7H2,1H3,(H,14,18)
InChIKeyGDLYHTSBGLHCMX-UHFFFAOYSA-N
XLogP-0.24
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-methyl-5-nitro-N-(2-piperazin-1-ylethyl)pyridine-3-carboxamide
CID 119447877
2-[2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120526395
N-(2-ethoxyethyl)-2-methyl-5-nitropyridine-3-carboxamide
CID 47291156
2-methyl-5-nitro-N-[[(2R)-1,3,3-trimethylpiperidin-2-yl]methyl]pyridine-3-carboxamide
CID 100737772
2-methyl-N-(2-methylpropyl)-5-nitropyridine-3-carboxamide
CID 21405310
5-amino-N-[2-(azepan-1-yl)ethyl]-2-methylpyridine-3-carboxamide
CID 61241531
4-methyl-2-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]pentanoic acid
CID 120528434
N-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-5-nitropyridine-3-carboxamide
CID 99791597
(2R)-2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]propanoic acid
CID 119370336
2-methyl-5-nitro-N-piperidin-3-ylpyridine-3-carboxamide
CID 119427651
3-[(2-methyl-5-nitropyridine-3-carbonyl)amino]butanoic acid
CID 119347951
N-(4-aminocyclohexyl)-2-methyl-5-nitropyridine-3-carboxamide;hydrochloride
CID 119477616

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-5-nitropyridine-3-carboxamide?
The IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-5-nitropyridine-3-carboxamide (CID 51079802) is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-5-nitropyridine-3-carboxamide.
What is the SMILES notation for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-5-nitropyridine-3-carboxamide?
The canonical SMILES for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-5-nitropyridine-3-carboxamide is Cc1ncc([N+](=O)[O-])cc1C(=O)NCCN1CCS(=O)(=O)CC1.
What is the InChIKey of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-5-nitropyridine-3-carboxamide?
The InChIKey is GDLYHTSBGLHCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O5S/c1-10-12(8-11(9-15-10)17(19)20)13(18)14-2-3-16-4-6-23(21,22)7-5-16/h8-9H,2-7H2,1H3,(H,14,18).
What are the key properties of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-5-nitropyridine-3-carboxamide?
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-5-nitropyridine-3-carboxamide has a molecular weight of 342.38 g/mol, XLogP of -0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 51079802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).