(2S)-6-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one

C17H23N3O2S — CID 124690618

IUPAC(2S)-6-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
SMILESC[C@@H]1Sc2ccc(C(=O)N3CCC[C@@H](C)[C@H]3CN)cc2NC1=O
InChIInChI=1S/C17H23N3O2S/c1-10-4-3-7-20(14(10)9-18)17(22)12-5-6-15-13(8-12)19-16(21)11(2)23-15/h5-6,8,10-11,14H,3-4,7,9,18H2,1-2H3,(H,19,21)/t10-,11+,14-/m1/s1
InChIKeyHKOITIKWXXAHNX-UHIISALHSA-N
MW333.46 g/mol
LogP2.32
Rot. Bonds2

About (2S)-6-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one

(2S)-6-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one (PubChem CID 124690618) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is (2S)-6-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2S)-6-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
PubChem CID124690618
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name(2S)-6-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
SMILESC[C@@H]1Sc2ccc(C(=O)N3CCC[C@@H](C)[C@H]3CN)cc2NC1=O
InChIInChI=1S/C17H23N3O2S/c1-10-4-3-7-20(14(10)9-18)17(22)12-5-6-15-13(8-12)19-16(21)11(2)23-15/h5-6,8,10-11,14H,3-4,7,9,18H2,1-2H3,(H,19,21)/t10-,11+,14-/m1/s1
InChIKeyHKOITIKWXXAHNX-UHIISALHSA-N
XLogP2.32
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-6-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one with MolForge

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Related Compounds

6-[2-(aminomethyl)piperidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119467122
6-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 51338958
6-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119484319
(2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 7779318
4-[(2R,3S)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]benzamide
CID 124696949
[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone
CID 95357692
[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone
CID 95357690
ethyl (3R)-1-[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate
CID 26710297
ethyl 1-(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxylate
CID 42909338
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone;hydrochloride
CID 86777596
3-[2-(aminomethyl)-3-methylpiperidine-1-carbonyl]benzamide;hydrochloride
CID 119597231
[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 95357681

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2S)-6-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one (CID 124690618) is (2S)-6-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2S)-6-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2S)-6-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one is C[C@@H]1Sc2ccc(C(=O)N3CCC[C@@H](C)[C@H]3CN)cc2NC1=O.
What is the InChIKey of (2S)-6-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one?
The InChIKey is HKOITIKWXXAHNX-UHIISALHSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-10-4-3-7-20(14(10)9-18)17(22)12-5-6-15-13(8-12)19-16(21)11(2)23-15/h5-6,8,10-11,14H,3-4,7,9,18H2,1-2H3,(H,19,21)/t10-,11+,14-/m1/s1.
What are the key properties of (2S)-6-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one?
(2S)-6-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one has a molecular weight of 333.46 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 124690618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).