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

C21H23N3O3S2 — CID 46387850

IUPAC2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN1C(=O)C(C(=O)N2CCCCC2)Sc2ccccc21)NCc1cccs1
InChIInChI=1S/C21H23N3O3S2/c25-18(22-13-15-7-6-12-28-15)14-24-16-8-2-3-9-17(16)29-19(21(24)27)20(26)23-10-4-1-5-11-23/h2-3,6-9,12,19H,1,4-5,10-11,13-14H2,(H,22,25)
InChIKeySHMSFIRCOLERKW-UHFFFAOYSA-N
MW429.57 g/mol
LogP2.88
Rot. Bonds5

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

2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 46387850) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID46387850
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN1C(=O)C(C(=O)N2CCCCC2)Sc2ccccc21)NCc1cccs1
InChIInChI=1S/C21H23N3O3S2/c25-18(22-13-15-7-6-12-28-15)14-24-16-8-2-3-9-17(16)29-19(21(24)27)20(26)23-10-4-1-5-11-23/h2-3,6-9,12,19H,1,4-5,10-11,13-14H2,(H,22,25)
InChIKeySHMSFIRCOLERKW-UHFFFAOYSA-N
XLogP2.88
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 46387870
2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 92882977
N-[(2-chlorophenyl)methyl]-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882583
2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 92882743
2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(3-methylphenyl)methyl]acetamide
CID 46387946
N-(2-fluorophenyl)-2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882782
2-[(2S)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 92882994
N-(5-methyl-2-pyridinyl)-2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882745
N-(3-acetylphenyl)-2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882816
N-(2,3-dimethylphenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882600
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 2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 46387850) is 2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(thiophen-2-ylmethyl)acetamide is O=C(CN1C(=O)C(C(=O)N2CCCCC2)Sc2ccccc21)NCc1cccs1.
What is the InChIKey of 2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is SHMSFIRCOLERKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c25-18(22-13-15-7-6-12-28-15)14-24-16-8-2-3-9-17(16)29-19(21(24)27)20(26)23-10-4-1-5-11-23/h2-3,6-9,12,19H,1,4-5,10-11,13-14H2,(H,22,25).
What are the key properties of 2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 429.57 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 46387850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).