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

C22H24N4O3S — CID 92882743

IUPAC2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CN1C(=O)[C@@H](C(=O)N2CCCCC2)Sc2ccccc21)NCc1cccnc1
InChIInChI=1S/C22H24N4O3S/c27-19(24-14-16-7-6-10-23-13-16)15-26-17-8-2-3-9-18(17)30-20(22(26)29)21(28)25-11-4-1-5-12-25/h2-3,6-10,13,20H,1,4-5,11-12,14-15H2,(H,24,27)/t20-/m1/s1
InChIKeyGKDXSDORWRSEAU-HXUWFJFHSA-N
MW424.53 g/mol
LogP2.22
Rot. Bonds5

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

2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 92882743) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID92882743
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CN1C(=O)[C@@H](C(=O)N2CCCCC2)Sc2ccccc21)NCc1cccnc1
InChIInChI=1S/C22H24N4O3S/c27-19(24-14-16-7-6-10-23-13-16)15-26-17-8-2-3-9-18(17)30-20(22(26)29)21(28)25-11-4-1-5-12-25/h2-3,6-10,13,20H,1,4-5,11-12,14-15H2,(H,24,27)/t20-/m1/s1
InChIKeyGKDXSDORWRSEAU-HXUWFJFHSA-N
XLogP2.22
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.22
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-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 92882977
N-[(4-fluorophenyl)methyl]-2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 46387843
2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(3-methylphenyl)methyl]acetamide
CID 46387946
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-(4-acetamidophenyl)-2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46387937
N-(5-methyl-2-pyridinyl)-2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882745
2-[(2S)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 92882994
N-(3-bromophenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882719
(2S)-4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 92882611
2-[6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 53008416
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 2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 92882743) is 2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide is O=C(CN1C(=O)[C@@H](C(=O)N2CCCCC2)Sc2ccccc21)NCc1cccnc1.
What is the InChIKey of 2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is GKDXSDORWRSEAU-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24N4O3S/c27-19(24-14-16-7-6-10-23-13-16)15-26-17-8-2-3-9-18(17)30-20(22(26)29)21(28)25-11-4-1-5-12-25/h2-3,6-10,13,20H,1,4-5,11-12,14-15H2,(H,24,27)/t20-/m1/s1.
What are the key properties of 2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 424.53 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 92882743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).