4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C20H19N3O3S2 — CID 47015847

IUPAC4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)C1CN(C(=O)CSC2=Nc3ccccc3CS2)c2ccccc2O1
InChIInChI=1S/C20H19N3O3S2/c1-21-19(25)17-10-23(15-8-4-5-9-16(15)26-17)18(24)12-28-20-22-14-7-3-2-6-13(14)11-27-20/h2-9,17H,10-12H2,1H3,(H,21,25)
InChIKeyDBMZVUGJYGYONF-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.19
Rot. Bonds3

About 4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 47015847) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID47015847
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC Name4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)C1CN(C(=O)CSC2=Nc3ccccc3CS2)c2ccccc2O1
InChIInChI=1S/C20H19N3O3S2/c1-21-19(25)17-10-23(15-8-4-5-9-16(15)26-17)18(24)12-28-20-22-14-7-3-2-6-13(14)11-27-20/h2-9,17H,10-12H2,1H3,(H,21,25)
InChIKeyDBMZVUGJYGYONF-UHFFFAOYSA-N
XLogP3.19
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

2-[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]sulfanylbenzoic acid
CID 25486754
N-methyl-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 167903774
(2S)-4-(2-chloroacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25323366
(2S)-4-[2-(2,5-difluorophenyl)sulfanylacetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946713
ethyl 4-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanoate
CID 8946352
4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17402187
(2R)-4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41089491
(2S)-4-[2-(2-chlorophenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945799
(2R)-4-(2-cyclopentylacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945354
(2S)-4-[2-(2,6-dimethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946128
4-[2-(2-ethoxyphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46616532
(2S)-4-(2-benzamidoacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945193

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 47015847) is 4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)C1CN(C(=O)CSC2=Nc3ccccc3CS2)c2ccccc2O1.
What is the InChIKey of 4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is DBMZVUGJYGYONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-21-19(25)17-10-23(15-8-4-5-9-16(15)26-17)18(24)12-28-20-22-14-7-3-2-6-13(14)11-27-20/h2-9,17H,10-12H2,1H3,(H,21,25).
What are the key properties of 4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 47015847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).