2-[[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl-diethylazanium

C24H32N3O2S+ — CID 2052753

IUPAC2-[[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCNC(=O)c1ccc2c(c1)N(Cc1cc(C)ccc1C)C(=O)CS2
InChIInChI=1S/C24H31N3O2S/c1-5-26(6-2)12-11-25-24(29)19-9-10-22-21(14-19)27(23(28)16-30-22)15-20-13-17(3)7-8-18(20)4/h7-10,13-14H,5-6,11-12,15-16H2,1-4H3,(H,25,29)/p+1
InChIKeyYYFCSAQBUFVBHN-UHFFFAOYSA-O
MW426.61 g/mol
LogP2.60
Rot. Bonds8

About 2-[[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl-diethylazanium

2-[[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl-diethylazanium (PubChem CID 2052753) has the molecular formula C24H32N3O2S+ and a molecular weight of 426.61 g/mol. Its IUPAC name is 2-[[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl-diethylazanium
PubChem CID2052753
Molecular FormulaC24H32N3O2S+
Molecular Weight426.61 g/mol
Exact Mass426.22
IUPAC Name2-[[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCNC(=O)c1ccc2c(c1)N(Cc1cc(C)ccc1C)C(=O)CS2
InChIInChI=1S/C24H31N3O2S/c1-5-26(6-2)12-11-25-24(29)19-9-10-22-21(14-19)27(23(28)16-30-22)15-20-13-17(3)7-8-18(20)4/h7-10,13-14H,5-6,11-12,15-16H2,1-4H3,(H,25,29)/p+1
InChIKeyYYFCSAQBUFVBHN-UHFFFAOYSA-O
XLogP2.60
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl-diethylazanium with MolForge

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Related Compounds

dimethyl-[2-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl]azanium
CID 3584464
N-cyclohexyl-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4168928
N-cyclopentyl-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5064081
N-(3-methoxypropyl)-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5233304
diethyl-[2-[[5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]ethyl]azanium
CID 4062526
N-cyclopropyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 22421974
N-(cyclohexylmethyl)-4-[(2,3-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 146579257
4-benzyl-N-(3-ethoxypropyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4095111
N-cyclooctyl-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4156781
3-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-N-propylbenzamide
CID 4004507
4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 4073504
5-[(2,5-dimethylphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3676381

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl-diethylazanium?
The IUPAC name of 2-[[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl-diethylazanium (CID 2052753) is 2-[[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl-diethylazanium.
What is the SMILES notation for 2-[[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl-diethylazanium?
The canonical SMILES for 2-[[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl-diethylazanium is CC[NH+](CC)CCNC(=O)c1ccc2c(c1)N(Cc1cc(C)ccc1C)C(=O)CS2.
What is the InChIKey of 2-[[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl-diethylazanium?
The InChIKey is YYFCSAQBUFVBHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31N3O2S/c1-5-26(6-2)12-11-25-24(29)19-9-10-22-21(14-19)27(23(28)16-30-22)15-20-13-17(3)7-8-18(20)4/h7-10,13-14H,5-6,11-12,15-16H2,1-4H3,(H,25,29)/p+1.
What are the key properties of 2-[[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl-diethylazanium?
2-[[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl-diethylazanium has a molecular weight of 426.61 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl-diethylazanium is sourced from PubChem (CID 2052753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).