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

C22H25N3O3S2 — CID 46387870

IUPAC2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESO=C(CN1C(=O)C(C(=O)N2CCCCC2)Sc2ccccc21)NCCc1cccs1
InChIInChI=1S/C22H25N3O3S2/c26-19(23-11-10-16-7-6-14-29-16)15-25-17-8-2-3-9-18(17)30-20(22(25)28)21(27)24-12-4-1-5-13-24/h2-3,6-9,14,20H,1,4-5,10-13,15H2,(H,23,26)
InChIKeyKJKSASDYIGBNFS-UHFFFAOYSA-N
MW443.59 g/mol
LogP2.93
Rot. Bonds6

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

2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 46387870) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(2-thiophen-2-ylethyl)acetamide
PubChem CID46387870
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESO=C(CN1C(=O)C(C(=O)N2CCCCC2)Sc2ccccc21)NCCc1cccs1
InChIInChI=1S/C22H25N3O3S2/c26-19(23-11-10-16-7-6-14-29-16)15-25-17-8-2-3-9-18(17)30-20(22(25)28)21(27)24-12-4-1-5-13-24/h2-3,6-9,14,20H,1,4-5,10-13,15H2,(H,23,26)
InChIKeyKJKSASDYIGBNFS-UHFFFAOYSA-N
XLogP2.93
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 52.93
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-(thiophen-2-ylmethyl)acetamide
CID 46387850
N-[(2-chlorophenyl)methyl]-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882583
N-(2-fluorophenyl)-2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882782
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 18088940
N-(5-methyl-2-pyridinyl)-2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882745
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-(3-bromophenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882719
N-(2,3-dimethylphenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882600
2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethylphenyl)acetamide
CID 92882983
(2S)-4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 92882611
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 51535849

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(2-thiophen-2-ylethyl)acetamide (CID 46387870) is 2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(2-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(2-thiophen-2-ylethyl)acetamide is O=C(CN1C(=O)C(C(=O)N2CCCCC2)Sc2ccccc21)NCCc1cccs1.
What is the InChIKey of 2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The InChIKey is KJKSASDYIGBNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c26-19(23-11-10-16-7-6-14-29-16)15-25-17-8-2-3-9-18(17)30-20(22(25)28)21(27)24-12-4-1-5-13-24/h2-3,6-9,14,20H,1,4-5,10-13,15H2,(H,23,26).
What are the key properties of 2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(2-thiophen-2-ylethyl)acetamide?
2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 443.59 g/mol, XLogP of 2.93, 6 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-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 46387870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).