N-[(4-cyanophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C18H15N3O2S — CID 39858086

IUPACN-[(4-cyanophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C18H15N3O2S/c1-21(10-13-4-2-12(9-19)3-5-13)18(23)14-6-7-16-15(8-14)20-17(22)11-24-16/h2-8H,10-11H2,1H3,(H,20,22)
InChIKeyYGPPQSPDMSSCEH-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.87
Rot. Bonds3

About N-[(4-cyanophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide

N-[(4-cyanophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 39858086) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID39858086
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC NameN-[(4-cyanophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C18H15N3O2S/c1-21(10-13-4-2-12(9-19)3-5-13)18(23)14-6-7-16-15(8-14)20-17(22)11-24-16/h2-8H,10-11H2,1H3,(H,20,22)
InChIKeyYGPPQSPDMSSCEH-UHFFFAOYSA-N
XLogP2.87
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27822829
N-ethyl-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 134023514
N-[(2-fluorophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 7965448
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 8967126
N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2450741
4-[methyl-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid
CID 43172408
1-methyl-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
CID 115168419
N,N-diethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 20967217
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292126
N-[(4-cyanophenyl)methyl]-N,2-dimethyl-1,3-dioxoisoindole-5-carboxamide
CID 39861425
N-[(4-cyanophenyl)methyl]-3,4-diethoxy-N-methylbenzamide
CID 39858958
N-[(3,4-dichlorophenyl)methyl]-N-ethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 60537875

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 39858086) is N-[(4-cyanophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide is CN(Cc1ccc(C#N)cc1)C(=O)c1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is YGPPQSPDMSSCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-21(10-13-4-2-12(9-19)3-5-13)18(23)14-6-7-16-15(8-14)20-17(22)11-24-16/h2-8H,10-11H2,1H3,(H,20,22).
What are the key properties of N-[(4-cyanophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
N-[(4-cyanophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 337.40 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 39858086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).