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

C26H35N5OS — CID 23555394

IUPAC3-[4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylamino]ethyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C2Sc3ccccc3N(CCNCCN3[C@H](C)CCC[C@@H]3C)C2=O)c1
InChIInChI=1S/C26H35N5OS/c1-18-7-5-8-19(2)30(18)15-13-29-14-16-31-22-11-3-4-12-23(22)33-24(26(31)32)20-9-6-10-21(17-20)25(27)28/h3-4,6,9-12,17-19,24,29H,5,7-8,13-16H2,1-2H3,(H3,27,28)/t18-,19+,24?
InChIKeyOODQRKGTUSRXJR-QRQCMCJISA-N
MW465.67 g/mol
LogP4.00
Rot. Bonds8

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

3-[4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylamino]ethyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide (PubChem CID 23555394) has the molecular formula C26H35N5OS and a molecular weight of 465.67 g/mol. Its IUPAC name is 3-[4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylamino]ethyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylamino]ethyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide
PubChem CID23555394
Molecular FormulaC26H35N5OS
Molecular Weight465.67 g/mol
Exact Mass465.26
IUPAC Name3-[4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylamino]ethyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C2Sc3ccccc3N(CCNCCN3[C@H](C)CCC[C@@H]3C)C2=O)c1
InChIInChI=1S/C26H35N5OS/c1-18-7-5-8-19(2)30(18)15-13-29-14-16-31-22-11-3-4-12-23(22)33-24(26(31)32)20-9-6-10-21(17-20)25(27)28/h3-4,6,9-12,17-19,24,29H,5,7-8,13-16H2,1-2H3,(H3,27,28)/t18-,19+,24?
InChIKeyOODQRKGTUSRXJR-QRQCMCJISA-N
XLogP4.00
TPSA85.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.67
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylamino]ethyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide?
The IUPAC name of 3-[4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylamino]ethyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide (CID 23555394) is 3-[4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylamino]ethyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylamino]ethyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide?
The canonical SMILES for 3-[4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylamino]ethyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C2Sc3ccccc3N(CCNCCN3[C@H](C)CCC[C@@H]3C)C2=O)c1.
What is the InChIKey of 3-[4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylamino]ethyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide?
The InChIKey is OODQRKGTUSRXJR-QRQCMCJISA-N. The full InChI is InChI=1S/C26H35N5OS/c1-18-7-5-8-19(2)30(18)15-13-29-14-16-31-22-11-3-4-12-23(22)33-24(26(31)32)20-9-6-10-21(17-20)25(27)28/h3-4,6,9-12,17-19,24,29H,5,7-8,13-16H2,1-2H3,(H3,27,28)/t18-,19+,24?.
What are the key properties of 3-[4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylamino]ethyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide?
3-[4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylamino]ethyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide has a molecular weight of 465.67 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylamino]ethyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide is sourced from PubChem (CID 23555394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).