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

C22H22ClN3O4S — CID 50777393

IUPACN-(3-chloro-4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)CSc3ccc(C(=O)N4CCCC4)cc32)cc1Cl
InChIInChI=1S/C22H22ClN3O4S/c1-30-18-6-5-15(11-16(18)23)24-20(27)12-26-17-10-14(22(29)25-8-2-3-9-25)4-7-19(17)31-13-21(26)28/h4-7,10-11H,2-3,8-9,12-13H2,1H3,(H,24,27)
InChIKeyNOJVYBMRIUXWON-UHFFFAOYSA-N
MW459.96 g/mol
LogP3.66
Rot. Bonds5

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

N-(3-chloro-4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide (PubChem CID 50777393) has the molecular formula C22H22ClN3O4S and a molecular weight of 459.96 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
PubChem CID50777393
Molecular FormulaC22H22ClN3O4S
Molecular Weight459.96 g/mol
Exact Mass459.10
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)CSc3ccc(C(=O)N4CCCC4)cc32)cc1Cl
InChIInChI=1S/C22H22ClN3O4S/c1-30-18-6-5-15(11-16(18)23)24-20(27)12-26-17-10-14(22(29)25-8-2-3-9-25)4-7-19(17)31-13-21(26)28/h4-7,10-11H,2-3,8-9,12-13H2,1H3,(H,24,27)
InChIKeyNOJVYBMRIUXWON-UHFFFAOYSA-N
XLogP3.66
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dimethoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777240
N-(3-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777390
N-(4-methylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777142
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-methoxypropyl)-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777246
N-(2,3-dimethylphenyl)-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777360
N-(3-chloro-4-propan-2-yloxyphenyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 39173650
N-[2-(4-chlorophenyl)ethyl]-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777208
N-benzyl-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777140
N-(3-acetamido-4-methoxyphenyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 35347666

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide (CID 50777393) is N-(3-chloro-4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide is COc1ccc(NC(=O)CN2C(=O)CSc3ccc(C(=O)N4CCCC4)cc32)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
The InChIKey is NOJVYBMRIUXWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4S/c1-30-18-6-5-15(11-16(18)23)24-20(27)12-26-17-10-14(22(29)25-8-2-3-9-25)4-7-19(17)31-13-21(26)28/h4-7,10-11H,2-3,8-9,12-13H2,1H3,(H,24,27).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
N-(3-chloro-4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 459.96 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 50777393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).