N-[4-(diethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C20H21N3O3S — CID 4880246

IUPACN-[4-(diethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)c2ccc3c(c2)NC(=O)CS3)cc1
InChIInChI=1S/C20H21N3O3S/c1-3-23(4-2)20(26)13-5-8-15(9-6-13)21-19(25)14-7-10-17-16(11-14)22-18(24)12-27-17/h5-11H,3-4,12H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyDHBHPXCOSQBXQK-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.47
Rot. Bonds5

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

N-[4-(diethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 4880246) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[4-(diethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID4880246
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN-[4-(diethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)c2ccc3c(c2)NC(=O)CS3)cc1
InChIInChI=1S/C20H21N3O3S/c1-3-23(4-2)20(26)13-5-8-15(9-6-13)21-19(25)14-7-10-17-16(11-14)22-18(24)12-27-17/h5-11H,3-4,12H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyDHBHPXCOSQBXQK-UHFFFAOYSA-N
XLogP3.47
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 4940
Acepromazine
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Propionylpromazine
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2-Acetylphenothiazine
CID 81131
Propiopromazine Hydrochloride
CID 24351
Apadoline
CID 179334
N-cyclopentyl-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 25195469
1-Butanone, 1-(10-(3-(dimethylamino)propyl)-10H-phenothiazin-2-yl)-
CID 30244
N-benzyl-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 2802738
(R,Z)-N-((1-ethylpyrrolidin-2-yl)methyl)-2-(2-fluorobenzylidene)-3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazine-6-carboxamide
CID 53362052
N-[4-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 761867

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-[4-(diethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 4880246) is N-[4-(diethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-[4-(diethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-[4-(diethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is CCN(CC)C(=O)c1ccc(NC(=O)c2ccc3c(c2)NC(=O)CS3)cc1.
What is the InChIKey of N-[4-(diethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is DHBHPXCOSQBXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-3-23(4-2)20(26)13-5-8-15(9-6-13)21-19(25)14-7-10-17-16(11-14)22-18(24)12-27-17/h5-11H,3-4,12H2,1-2H3,(H,21,25)(H,22,24).
What are the key properties of N-[4-(diethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
N-[4-(diethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 4880246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).