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

C22H22BrN3O3S — CID 46387761

IUPACN-(4-bromo-3-methylphenyl)-2-[3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
SMILESCc1cc(NC(=O)CN2C(=O)C(C(=O)N3CCCC3)Sc3ccccc32)ccc1Br
InChIInChI=1S/C22H22BrN3O3S/c1-14-12-15(8-9-16(14)23)24-19(27)13-26-17-6-2-3-7-18(17)30-20(22(26)29)21(28)25-10-4-5-11-25/h2-3,6-9,12,20H,4-5,10-11,13H2,1H3,(H,24,27)
InChIKeyRVRITVINIHDMJA-UHFFFAOYSA-N
MW488.41 g/mol
LogP3.83
Rot. Bonds4

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

N-(4-bromo-3-methylphenyl)-2-[3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide (PubChem CID 46387761) has the molecular formula C22H22BrN3O3S and a molecular weight of 488.41 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-[3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-[3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
PubChem CID46387761
Molecular FormulaC22H22BrN3O3S
Molecular Weight488.41 g/mol
Exact Mass487.06
IUPAC NameN-(4-bromo-3-methylphenyl)-2-[3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
SMILESCc1cc(NC(=O)CN2C(=O)C(C(=O)N3CCCC3)Sc3ccccc32)ccc1Br
InChIInChI=1S/C22H22BrN3O3S/c1-14-12-15(8-9-16(14)23)24-19(27)13-26-17-6-2-3-7-18(17)30-20(22(26)29)21(28)25-10-4-5-11-25/h2-3,6-9,12,20H,4-5,10-11,13H2,1H3,(H,24,27)
InChIKeyRVRITVINIHDMJA-UHFFFAOYSA-N
XLogP3.83
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromophenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882719
N-(4-acetamidophenyl)-2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46387937
N-(3,4-difluorophenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882696
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
2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethylphenyl)acetamide
CID 92882983
2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 92882967
2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 46387929
methyl 4-[[2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetyl]amino]benzoate
CID 92882874
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
2-[(2S)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 92882994

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-[3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-[3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide (CID 46387761) is N-(4-bromo-3-methylphenyl)-2-[3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-[3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-[3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide is Cc1cc(NC(=O)CN2C(=O)C(C(=O)N3CCCC3)Sc3ccccc32)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-[3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
The InChIKey is RVRITVINIHDMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3S/c1-14-12-15(8-9-16(14)23)24-19(27)13-26-17-6-2-3-7-18(17)30-20(22(26)29)21(28)25-10-4-5-11-25/h2-3,6-9,12,20H,4-5,10-11,13H2,1H3,(H,24,27).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-[3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
N-(4-bromo-3-methylphenyl)-2-[3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 488.41 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-[3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 46387761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).