N-(2,5-dimethoxyphenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide

C23H25N3O5S — CID 92882642

IUPACN-(2,5-dimethoxyphenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CN2C(=O)[C@@H](C(=O)N3CCCC3)Sc3ccccc32)c1
InChIInChI=1S/C23H25N3O5S/c1-30-15-9-10-18(31-2)16(13-15)24-20(27)14-26-17-7-3-4-8-19(17)32-21(23(26)29)22(28)25-11-5-6-12-25/h3-4,7-10,13,21H,5-6,11-12,14H2,1-2H3,(H,24,27)/t21-/m1/s1
InChIKeyPJTOLDGEXXNRCH-OAQYLSRUSA-N
MW455.54 g/mol
LogP2.77
Rot. Bonds6

About N-(2,5-dimethoxyphenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide

N-(2,5-dimethoxyphenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide (PubChem CID 92882642) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
PubChem CID92882642
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC NameN-(2,5-dimethoxyphenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CN2C(=O)[C@@H](C(=O)N3CCCC3)Sc3ccccc32)c1
InChIInChI=1S/C23H25N3O5S/c1-30-15-9-10-18(31-2)16(13-15)24-20(27)14-26-17-7-3-4-8-19(17)32-21(23(26)29)22(28)25-11-5-6-12-25/h3-4,7-10,13,21H,5-6,11-12,14H2,1-2H3,(H,24,27)/t21-/m1/s1
InChIKeyPJTOLDGEXXNRCH-OAQYLSRUSA-N
XLogP2.77
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxy-5-methylphenyl)-2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882863
N-(2,3-dimethylphenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882601
N-(2,3-dimethylphenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882600
N-(2-fluorophenyl)-2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882782
2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(4-fluoro-2-methylphenyl)acetamide
CID 92883009
N-(4-acetamidophenyl)-2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46387937
methyl 4-[[2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetyl]amino]benzoate
CID 92882874
N-(3-acetylphenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882655
N-(3-acetylphenyl)-2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882816
N-(3,4-difluorophenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882696
N-(3-bromophenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882719
2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethylphenyl)acetamide
CID 92882983

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide (CID 92882642) is N-(2,5-dimethoxyphenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide is COc1ccc(OC)c(NC(=O)CN2C(=O)[C@@H](C(=O)N3CCCC3)Sc3ccccc32)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
The InChIKey is PJTOLDGEXXNRCH-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-30-15-9-10-18(31-2)16(13-15)24-20(27)14-26-17-7-3-4-8-19(17)32-21(23(26)29)22(28)25-11-5-6-12-25/h3-4,7-10,13,21H,5-6,11-12,14H2,1-2H3,(H,24,27)/t21-/m1/s1.
What are the key properties of N-(2,5-dimethoxyphenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
N-(2,5-dimethoxyphenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 455.54 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 92882642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).