N-(4-methylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide

C22H23N3O3S — CID 50777142

IUPACN-(4-methylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)CSc3ccc(C(=O)N4CCCC4)cc32)cc1
InChIInChI=1S/C22H23N3O3S/c1-15-4-7-17(8-5-15)23-20(26)13-25-18-12-16(22(28)24-10-2-3-11-24)6-9-19(18)29-14-21(25)27/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,23,26)
InChIKeyARWGKZCHOOGXQE-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.31
Rot. Bonds4

About N-(4-methylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide

N-(4-methylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide (PubChem CID 50777142) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
PubChem CID50777142
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-(4-methylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)CSc3ccc(C(=O)N4CCCC4)cc32)cc1
InChIInChI=1S/C22H23N3O3S/c1-15-4-7-17(8-5-15)23-20(26)13-25-18-12-16(22(28)24-10-2-3-11-24)6-9-19(18)29-14-21(25)27/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,23,26)
InChIKeyARWGKZCHOOGXQE-UHFFFAOYSA-N
XLogP3.31
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,5-dimethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777225
N-(4-ethoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777337
N-(2,5-dimethylphenyl)-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777229
N-(3,5-dimethoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777240
N-(3-chloro-4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777393
N-(3-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777390
N-(2,3-dimethylphenyl)-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777360
N-benzyl-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777140
N-(3-methoxypropyl)-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777246
N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777363
2-[2,2-dimethyl-3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide
CID 1450842
N-(4-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20903189

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
The IUPAC name of N-(4-methylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide (CID 50777142) is N-(4-methylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide is Cc1ccc(NC(=O)CN2C(=O)CSc3ccc(C(=O)N4CCCC4)cc32)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
The InChIKey is ARWGKZCHOOGXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-15-4-7-17(8-5-15)23-20(26)13-25-18-12-16(22(28)24-10-2-3-11-24)6-9-19(18)29-14-21(25)27/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,23,26).
What are the key properties of N-(4-methylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
N-(4-methylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 409.51 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 50777142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).