4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one;hydrochloride

C17H24ClN3O2S — CID 119395454

IUPAC4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one;hydrochloride
SMILESCNCC1CCCN(C(=O)CN2C(=O)CSc3ccccc32)C1.Cl
InChIInChI=1S/C17H23N3O2S.ClH/c1-18-9-13-5-4-8-19(10-13)16(21)11-20-14-6-2-3-7-15(14)23-12-17(20)22;/h2-3,6-7,13,18H,4-5,8-12H2,1H3;1H
InChIKeyKXJOICQNIYWXMW-UHFFFAOYSA-N
MW369.92 g/mol
LogP2.01
Rot. Bonds4

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

4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one;hydrochloride (PubChem CID 119395454) has the molecular formula C17H24ClN3O2S and a molecular weight of 369.92 g/mol. Its IUPAC name is 4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one;hydrochloride.

Molecular Properties

Compound Name4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one;hydrochloride
PubChem CID119395454
Molecular FormulaC17H24ClN3O2S
Molecular Weight369.92 g/mol
Exact Mass369.13
IUPAC Name4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one;hydrochloride
SMILESCNCC1CCCN(C(=O)CN2C(=O)CSc3ccccc32)C1.Cl
InChIInChI=1S/C17H23N3O2S.ClH/c1-18-9-13-5-4-8-19(10-13)16(21)11-20-14-6-2-3-7-15(14)23-12-17(20)22;/h2-3,6-7,13,18H,4-5,8-12H2,1H3;1H
InChIKeyKXJOICQNIYWXMW-UHFFFAOYSA-N
XLogP2.01
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.92
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119137272
4-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one;hydrochloride
CID 119489469
(3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125134556
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
4-[2-[4-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 29210196
4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
CID 120814461
7-bromo-4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 119397214
5-bromo-2-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 119397116
4-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
CID 18157500
2-cyclopropyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119398117
5-(4-fluorophenyl)-5-methyl-3-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione;hydrochloride
CID 119398834
4-[2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 95334203

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one;hydrochloride?
The IUPAC name of 4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one;hydrochloride (CID 119395454) is 4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one;hydrochloride.
What is the SMILES notation for 4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one;hydrochloride?
The canonical SMILES for 4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one;hydrochloride is CNCC1CCCN(C(=O)CN2C(=O)CSc3ccccc32)C1.Cl.
What is the InChIKey of 4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one;hydrochloride?
The InChIKey is KXJOICQNIYWXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S.ClH/c1-18-9-13-5-4-8-19(10-13)16(21)11-20-14-6-2-3-7-15(14)23-12-17(20)22;/h2-3,6-7,13,18H,4-5,8-12H2,1H3;1H.
What are the key properties of 4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one;hydrochloride?
4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one;hydrochloride has a molecular weight of 369.92 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one;hydrochloride is sourced from PubChem (CID 119395454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).