N-benzyl-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

C25H24N2O2S — CID 4168927

IUPACN-benzyl-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1ccc(C)c(CN2C(=O)CSc3ccc(C(=O)NCc4ccccc4)cc32)c1
InChIInChI=1S/C25H24N2O2S/c1-17-8-9-18(2)21(12-17)15-27-22-13-20(10-11-23(22)30-16-24(27)28)25(29)26-14-19-6-4-3-5-7-19/h3-13H,14-16H2,1-2H3,(H,26,29)
InChIKeyFPHVZJJVUYFSHF-UHFFFAOYSA-N
MW416.55 g/mol
LogP4.87
Rot. Bonds5

About N-benzyl-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

N-benzyl-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 4168927) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-benzyl-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID4168927
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC NameN-benzyl-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1ccc(C)c(CN2C(=O)CSc3ccc(C(=O)NCc4ccccc4)cc32)c1
InChIInChI=1S/C25H24N2O2S/c1-17-8-9-18(2)21(12-17)15-27-22-13-20(10-11-23(22)30-16-24(27)28)25(29)26-14-19-6-4-3-5-7-19/h3-13H,14-16H2,1-2H3,(H,26,29)
InChIKeyFPHVZJJVUYFSHF-UHFFFAOYSA-N
XLogP4.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Apadoline
CID 179334
N-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
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CID 5082266
4-[(2-Chloro-6-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
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CID 16007816
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CID 20876259
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CID 57383400
(11S)-5-ethyl-N-[(1R)-1-naphthalen-2-ylethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383434
6-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one
CID 677722
4-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-[3-(methylthio)phenyl]benzamide
CID 1322771
4-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 3235672
4-(2-methylbenzyl)-6-(morpholin-4-ylcarbonyl)-2H-1,4-benzothiazin-3(4H)-one
CID 3237423

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-benzyl-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 4168927) is N-benzyl-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-benzyl-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-benzyl-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is Cc1ccc(C)c(CN2C(=O)CSc3ccc(C(=O)NCc4ccccc4)cc32)c1.
What is the InChIKey of N-benzyl-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is FPHVZJJVUYFSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-17-8-9-18(2)21(12-17)15-27-22-13-20(10-11-23(22)30-16-24(27)28)25(29)26-14-19-6-4-3-5-7-19/h3-13H,14-16H2,1-2H3,(H,26,29).
What are the key properties of N-benzyl-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
N-benzyl-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 416.55 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 4168927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).