(3R)-2-benzyl-1,1,4-trioxo-N-pyrimidin-2-yl-3H-1λ6,2-benzothiazine-3-carboxamide

C20H16N4O4S — CID 7582851

IUPAC(3R)-2-benzyl-1,1,4-trioxo-N-pyrimidin-2-yl-3H-1λ6,2-benzothiazine-3-carboxamide
SMILESO=C(Nc1ncccn1)[C@H]1C(=O)c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C20H16N4O4S/c25-18-15-9-4-5-10-16(15)29(27,28)24(13-14-7-2-1-3-8-14)17(18)19(26)23-20-21-11-6-12-22-20/h1-12,17H,13H2,(H,21,22,23,26)/t17-/m1/s1
InChIKeyFQUNEQPIXNKOSD-QGZVFWFLSA-N
MW408.44 g/mol
LogP1.87
Rot. Bonds4

About (3R)-2-benzyl-1,1,4-trioxo-N-pyrimidin-2-yl-3H-1λ6,2-benzothiazine-3-carboxamide

(3R)-2-benzyl-1,1,4-trioxo-N-pyrimidin-2-yl-3H-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 7582851) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is (3R)-2-benzyl-1,1,4-trioxo-N-pyrimidin-2-yl-3H-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-benzyl-1,1,4-trioxo-N-pyrimidin-2-yl-3H-1λ6,2-benzothiazine-3-carboxamide
PubChem CID7582851
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC Name(3R)-2-benzyl-1,1,4-trioxo-N-pyrimidin-2-yl-3H-1λ6,2-benzothiazine-3-carboxamide
SMILESO=C(Nc1ncccn1)[C@H]1C(=O)c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C20H16N4O4S/c25-18-15-9-4-5-10-16(15)29(27,28)24(13-14-7-2-1-3-8-14)17(18)19(26)23-20-21-11-6-12-22-20/h1-12,17H,13H2,(H,21,22,23,26)/t17-/m1/s1
InChIKeyFQUNEQPIXNKOSD-QGZVFWFLSA-N
XLogP1.87
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-2-methyl-1,1,4-trioxo-N-pyridin-2-yl-3H-1lambda6,2-benzothiazine-3-carboxamide
CID 6560134
methyl 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate
CID 57051435
1,1,4-trioxo-2-prop-2-enyl-3H-1λ6,2-benzothiazine-3-carboxylic acid
CID 70451061
4-[[(3S)-2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl]amino]benzoic acid
CID 7767604
methyl 1,1,4-trioxo-2-(2-phenylmethoxyphenyl)-3H-1λ6,2-benzothiazine-3-carboxylate
CID 91536395
2-phenyl-N-pyrimidin-2-ylacetamide
CID 3423290
3-(3,4-dichlorobenzoyl)-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 123512616
8-benzyl-5-methyl-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;2,2,2-trifluoroacetic acid
CID 171692867
(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)-pyridin-2-ylazanium
CID 173460292
1-(2-phenylethyl)-N-pyrimidin-2-ylpiperidine-4-carboxamide
CID 75479402
2-[(3S)-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetic acid
CID 25011298
2-methyl-N-[6-(methylcarbamoyl)-2-pyridinyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide
CID 91045461

Frequently Asked Questions

What is the IUPAC name of (3R)-2-benzyl-1,1,4-trioxo-N-pyrimidin-2-yl-3H-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of (3R)-2-benzyl-1,1,4-trioxo-N-pyrimidin-2-yl-3H-1λ6,2-benzothiazine-3-carboxamide (CID 7582851) is (3R)-2-benzyl-1,1,4-trioxo-N-pyrimidin-2-yl-3H-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for (3R)-2-benzyl-1,1,4-trioxo-N-pyrimidin-2-yl-3H-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for (3R)-2-benzyl-1,1,4-trioxo-N-pyrimidin-2-yl-3H-1λ6,2-benzothiazine-3-carboxamide is O=C(Nc1ncccn1)[C@H]1C(=O)c2ccccc2S(=O)(=O)N1Cc1ccccc1.
What is the InChIKey of (3R)-2-benzyl-1,1,4-trioxo-N-pyrimidin-2-yl-3H-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is FQUNEQPIXNKOSD-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H16N4O4S/c25-18-15-9-4-5-10-16(15)29(27,28)24(13-14-7-2-1-3-8-14)17(18)19(26)23-20-21-11-6-12-22-20/h1-12,17H,13H2,(H,21,22,23,26)/t17-/m1/s1.
What are the key properties of (3R)-2-benzyl-1,1,4-trioxo-N-pyrimidin-2-yl-3H-1λ6,2-benzothiazine-3-carboxamide?
(3R)-2-benzyl-1,1,4-trioxo-N-pyrimidin-2-yl-3H-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 408.44 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-benzyl-1,1,4-trioxo-N-pyrimidin-2-yl-3H-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 7582851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).