3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-2-yl]hexyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide

C28H38N4OS — CID 70082228

IUPAC3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-2-yl]hexyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C2Sc3ccccc3N(CCCCCC[C@]3(C)CCC[C@H](C)N3)C2=O)c1
InChIInChI=1S/C28H38N4OS/c1-20-11-10-17-28(2,31-20)16-7-3-4-8-18-32-23-14-5-6-15-24(23)34-25(27(32)33)21-12-9-13-22(19-21)26(29)30/h5-6,9,12-15,19-20,25,31H,3-4,7-8,10-11,16-18H2,1-2H3,(H3,29,30)/t20-,25?,28+/m0/s1
InChIKeyDBEBCOUOLOQYFJ-BZSWLZEGSA-N
MW478.71 g/mol
LogP6.02
Rot. Bonds9

About 3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-2-yl]hexyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide

3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-2-yl]hexyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide (PubChem CID 70082228) has the molecular formula C28H38N4OS and a molecular weight of 478.71 g/mol. Its IUPAC name is 3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-2-yl]hexyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-2-yl]hexyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide
PubChem CID70082228
Molecular FormulaC28H38N4OS
Molecular Weight478.71 g/mol
Exact Mass478.28
IUPAC Name3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-2-yl]hexyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C2Sc3ccccc3N(CCCCCC[C@]3(C)CCC[C@H](C)N3)C2=O)c1
InChIInChI=1S/C28H38N4OS/c1-20-11-10-17-28(2,31-20)16-7-3-4-8-18-32-23-14-5-6-15-24(23)34-25(27(32)33)21-12-9-13-22(19-21)26(29)30/h5-6,9,12-15,19-20,25,31H,3-4,7-8,10-11,16-18H2,1-2H3,(H3,29,30)/t20-,25?,28+/m0/s1
InChIKeyDBEBCOUOLOQYFJ-BZSWLZEGSA-N
XLogP6.02
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.71
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-2-yl]hexyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide?
The IUPAC name of 3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-2-yl]hexyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide (CID 70082228) is 3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-2-yl]hexyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-2-yl]hexyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide?
The canonical SMILES for 3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-2-yl]hexyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C2Sc3ccccc3N(CCCCCC[C@]3(C)CCC[C@H](C)N3)C2=O)c1.
What is the InChIKey of 3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-2-yl]hexyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide?
The InChIKey is DBEBCOUOLOQYFJ-BZSWLZEGSA-N. The full InChI is InChI=1S/C28H38N4OS/c1-20-11-10-17-28(2,31-20)16-7-3-4-8-18-32-23-14-5-6-15-24(23)34-25(27(32)33)21-12-9-13-22(19-21)26(29)30/h5-6,9,12-15,19-20,25,31H,3-4,7-8,10-11,16-18H2,1-2H3,(H3,29,30)/t20-,25?,28+/m0/s1.
What are the key properties of 3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-2-yl]hexyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide?
3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-2-yl]hexyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide has a molecular weight of 478.71 g/mol, XLogP of 6.02, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-2-yl]hexyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide is sourced from PubChem (CID 70082228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).