4-[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1,4-benzothiazin-3-one

C18H23N3O2S — CID 95590167

IUPAC4-[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
SMILESO=C(CN1C(=O)CSc2ccccc21)N1CCN2CCCC[C@@H]2C1
InChIInChI=1S/C18H23N3O2S/c22-17(20-10-9-19-8-4-3-5-14(19)11-20)12-21-15-6-1-2-7-16(15)24-13-18(21)23/h1-2,6-7,14H,3-5,8-13H2/t14-/m1/s1
InChIKeyNVGROLSTXGLJNL-CQSZACIVSA-N
MW345.47 g/mol
LogP1.82
Rot. Bonds2

About 4-[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1,4-benzothiazin-3-one

4-[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1,4-benzothiazin-3-one (PubChem CID 95590167) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 4-[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
PubChem CID95590167
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name4-[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
SMILESO=C(CN1C(=O)CSc2ccccc21)N1CCN2CCCC[C@@H]2C1
InChIInChI=1S/C18H23N3O2S/c22-17(20-10-9-19-8-4-3-5-14(19)11-20)12-21-15-6-1-2-7-16(15)24-13-18(21)23/h1-2,6-7,14H,3-5,8-13H2/t14-/m1/s1
InChIKeyNVGROLSTXGLJNL-CQSZACIVSA-N
XLogP1.82
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1,4-benzothiazin-3-one with MolForge

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Related Compounds

(3S)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119137272
(3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125134556
4-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]-1,4-benzothiazin-3-one
CID 120994717
4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one;hydrochloride
CID 119395454
4-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 119466724
3-[2-oxo-2-[(3R)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 42099253
4-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
CID 18157500
4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
CID 120814461
4-[2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 95334203
4-[2-[4-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 29210196
4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one
CID 17481239
4-[2-oxo-2-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one
CID 97279628

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1,4-benzothiazin-3-one (CID 95590167) is 4-[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1,4-benzothiazin-3-one is O=C(CN1C(=O)CSc2ccccc21)N1CCN2CCCC[C@@H]2C1.
What is the InChIKey of 4-[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
The InChIKey is NVGROLSTXGLJNL-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23N3O2S/c22-17(20-10-9-19-8-4-3-5-14(19)11-20)12-21-15-6-1-2-7-16(15)24-13-18(21)23/h1-2,6-7,14H,3-5,8-13H2/t14-/m1/s1.
What are the key properties of 4-[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
4-[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1,4-benzothiazin-3-one has a molecular weight of 345.47 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 95590167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).