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

C21H19F2N3O3S — CID 92882696

IUPACN-(3,4-difluorophenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
SMILESO=C(CN1C(=O)[C@H](C(=O)N2CCCC2)Sc2ccccc21)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H19F2N3O3S/c22-14-8-7-13(11-15(14)23)24-18(27)12-26-16-5-1-2-6-17(16)30-19(21(26)29)20(28)25-9-3-4-10-25/h1-2,5-8,11,19H,3-4,9-10,12H2,(H,24,27)/t19-/m0/s1
InChIKeyBEQJCHFNHFGWHJ-IBGZPJMESA-N
MW431.46 g/mol
LogP3.03
Rot. Bonds4

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

N-(3,4-difluorophenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide (PubChem CID 92882696) has the molecular formula C21H19F2N3O3S and a molecular weight of 431.46 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
PubChem CID92882696
Molecular FormulaC21H19F2N3O3S
Molecular Weight431.46 g/mol
Exact Mass431.11
IUPAC NameN-(3,4-difluorophenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
SMILESO=C(CN1C(=O)[C@H](C(=O)N2CCCC2)Sc2ccccc21)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H19F2N3O3S/c22-14-8-7-13(11-15(14)23)24-18(27)12-26-16-5-1-2-6-17(16)30-19(21(26)29)20(28)25-9-3-4-10-25/h1-2,5-8,11,19H,3-4,9-10,12H2,(H,24,27)/t19-/m0/s1
InChIKeyBEQJCHFNHFGWHJ-IBGZPJMESA-N
XLogP3.03
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.03
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

2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 46387929
N-(4-acetamidophenyl)-2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46387937
N-(3-bromophenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882719
N-(2-fluorophenyl)-2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882782
N-(4-bromo-3-methylphenyl)-2-[3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 46387761
2-[(2S)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 92882994
N-(3-acetylphenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882655
2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 92882967
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
methyl 4-[[2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetyl]amino]benzoate
CID 92882874
2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(4-fluoro-2-methylphenyl)acetamide
CID 92883009

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide (CID 92882696) is N-(3,4-difluorophenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide is O=C(CN1C(=O)[C@H](C(=O)N2CCCC2)Sc2ccccc21)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
The InChIKey is BEQJCHFNHFGWHJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19F2N3O3S/c22-14-8-7-13(11-15(14)23)24-18(27)12-26-16-5-1-2-6-17(16)30-19(21(26)29)20(28)25-9-3-4-10-25/h1-2,5-8,11,19H,3-4,9-10,12H2,(H,24,27)/t19-/m0/s1.
What are the key properties of N-(3,4-difluorophenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
N-(3,4-difluorophenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 431.46 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 92882696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).