4-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one

C16H21N3O2S — CID 119466724

IUPAC4-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
SMILESNCC1CCCCN1C(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C16H21N3O2S/c17-9-12-5-3-4-8-18(12)15(20)10-19-13-6-1-2-7-14(13)22-11-16(19)21/h1-2,6-7,12H,3-5,8-11,17H2
InChIKeyINUABHYNVUAWNP-UHFFFAOYSA-N
MW319.43 g/mol
LogP1.47
Rot. Bonds3

About 4-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one

4-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one (PubChem CID 119466724) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
PubChem CID119466724
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name4-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
SMILESNCC1CCCCN1C(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C16H21N3O2S/c17-9-12-5-3-4-8-18(12)15(20)10-19-13-6-1-2-7-14(13)22-11-16(19)21/h1-2,6-7,12H,3-5,8-11,17H2
InChIKeyINUABHYNVUAWNP-UHFFFAOYSA-N
XLogP1.47
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[[1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120580056
4-[2-oxo-2-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one
CID 97279628
4-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 134031168
2-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 119468460
2-[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]thiomorpholin-3-yl]acetic acid
CID 119210234
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
(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-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
CID 120814461
3-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 119469481
2-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195675
3-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one;hydrochloride
CID 119469480

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one (CID 119466724) is 4-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one is NCC1CCCCN1C(=O)CN1C(=O)CSc2ccccc21.
What is the InChIKey of 4-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
The InChIKey is INUABHYNVUAWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c17-9-12-5-3-4-8-18(12)15(20)10-19-13-6-1-2-7-14(13)22-11-16(19)21/h1-2,6-7,12H,3-5,8-11,17H2.
What are the key properties of 4-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
4-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one has a molecular weight of 319.43 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 119466724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).