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

C22H22FN3O3S — CID 92882782

IUPACN-(2-fluorophenyl)-2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
SMILESO=C(CN1C(=O)[C@H](C(=O)N2CCCCC2)Sc2ccccc21)Nc1ccccc1F
InChIInChI=1S/C22H22FN3O3S/c23-15-8-2-3-9-16(15)24-19(27)14-26-17-10-4-5-11-18(17)30-20(22(26)29)21(28)25-12-6-1-7-13-25/h2-5,8-11,20H,1,6-7,12-14H2,(H,24,27)/t20-/m0/s1
InChIKeyDMCJXLVYIGCPEQ-FQEVSTJZSA-N
MW427.50 g/mol
LogP3.28
Rot. Bonds4

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

N-(2-fluorophenyl)-2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide (PubChem CID 92882782) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
PubChem CID92882782
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC NameN-(2-fluorophenyl)-2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
SMILESO=C(CN1C(=O)[C@H](C(=O)N2CCCCC2)Sc2ccccc21)Nc1ccccc1F
InChIInChI=1S/C22H22FN3O3S/c23-15-8-2-3-9-16(15)24-19(27)14-26-17-10-4-5-11-18(17)30-20(22(26)29)21(28)25-12-6-1-7-13-25/h2-5,8-11,20H,1,6-7,12-14H2,(H,24,27)/t20-/m0/s1
InChIKeyDMCJXLVYIGCPEQ-FQEVSTJZSA-N
XLogP3.28
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.28
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-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(4-fluoro-2-methylphenyl)acetamide
CID 92883009
N-(3,4-difluorophenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882696
N-(2,3-dimethylphenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882600
N-(2,3-dimethylphenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882601
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
2-[(2S)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 92882994
N-[(4-fluorophenyl)methyl]-2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 46387843
2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 92882977
N-(5-methyl-2-pyridinyl)-2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882745
N-(2-methoxy-5-methylphenyl)-2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882863
2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 92882967

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide (CID 92882782) is N-(2-fluorophenyl)-2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide is O=C(CN1C(=O)[C@H](C(=O)N2CCCCC2)Sc2ccccc21)Nc1ccccc1F.
What is the InChIKey of N-(2-fluorophenyl)-2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
The InChIKey is DMCJXLVYIGCPEQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c23-15-8-2-3-9-16(15)24-19(27)14-26-17-10-4-5-11-18(17)30-20(22(26)29)21(28)25-12-6-1-7-13-25/h2-5,8-11,20H,1,6-7,12-14H2,(H,24,27)/t20-/m0/s1.
What are the key properties of N-(2-fluorophenyl)-2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
N-(2-fluorophenyl)-2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 427.50 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 92882782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).