2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-amine;N-isoquinolin-5-yl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexane-1-carboxamide;4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]-N-quinolin-4-ylcyclohexane-1-carboxamide

C56H59N11O6S2 — CID 87957786

About 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-amine;N-isoquinolin-5-yl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexane-1-carboxamide;4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]-N-quinolin-4-ylcyclohexane-1-carboxamide

2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-amine;N-isoquinolin-5-yl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexane-1-carboxamide;4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]-N-quinolin-4-ylcyclohexane-1-carboxamide (PubChem CID 87957786) has the molecular formula C56H59N11O6S2 and a molecular weight of 1046.29 g/mol. Its IUPAC name is 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-amine;N-isoquinolin-5-yl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexane-1-carboxamide;4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]-N-quinolin-4-ylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-amine;N-isoquinolin-5-yl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexane-1-carboxamide;4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]-N-quinolin-4-ylcyclohexane-1-carboxamide
• PubChem CID: 87957786
• Molecular Formula: C56H59N11O6S2
• Molecular Weight: 1046.29 g/mol
• Exact Mass: 1045.41
• IUPAC Name: 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-amine;N-isoquinolin-5-yl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexane-1-carboxamide;4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]-N-quinolin-4-ylcyclohexane-1-carboxamide
• SMILES: Nc1ccnc2c1OCCO2.O=C1CSc2ccc(CNC3CCC(C(=O)Nc4cccc5cnccc45)CC3)cc2N1.O=C1CSc2ccc(CNC3CCC(C(=O)Nc4ccnc5ccccc45)CC3)nc2N1
• InChI: InChI=1S/C25H26N4O2S.C24H25N5O2S.C7H8N2O2/c30-24-15-32-23-9-4-16(12-22(23)28-24)13-27-19-7-5-17(6-8-19)25(31)29-21-3-1-2-18-14-26-11-10-20(18)21;30-22-14-32-21-10-9-17(27-23(21)29-22)13-26-16-7-5-15(6-8-16)24(31)28-20-11-12-25-19-4-2-1-3-18(19)20;8-5-1-2-9-7-6(5)10-3-4-11-7/h1-4,9-12,14,17,19,27H,5-8,13,15H2,(H,28,30)(H,29,31);1-4,9-12,15-16,26H,5-8,13-14H2,(H,25,28,31)(H,27,29,30);1-2H,3-4H2,(H2,8,9)
• InChIKey: OKKSDMOSBLGDGR-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 236.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1046.29
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-amine;N-isoquinolin-5-yl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexane-1-carboxamide;4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]-N-quinolin-4-ylcyclohexane-1-carboxamide?

The IUPAC name of 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-amine;N-isoquinolin-5-yl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexane-1-carboxamide;4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]-N-quinolin-4-ylcyclohexane-1-carboxamide (CID 87957786) is 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-amine;N-isoquinolin-5-yl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexane-1-carboxamide;4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]-N-quinolin-4-ylcyclohexane-1-carboxamide.

What is the SMILES notation for 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-amine;N-isoquinolin-5-yl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexane-1-carboxamide;4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]-N-quinolin-4-ylcyclohexane-1-carboxamide?

The canonical SMILES for 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-amine;N-isoquinolin-5-yl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexane-1-carboxamide;4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]-N-quinolin-4-ylcyclohexane-1-carboxamide is Nc1ccnc2c1OCCO2.O=C1CSc2ccc(CNC3CCC(C(=O)Nc4cccc5cnccc45)CC3)cc2N1.O=C1CSc2ccc(CNC3CCC(C(=O)Nc4ccnc5ccccc45)CC3)nc2N1.

What is the InChIKey of 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-amine;N-isoquinolin-5-yl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexane-1-carboxamide;4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]-N-quinolin-4-ylcyclohexane-1-carboxamide?

The InChIKey is OKKSDMOSBLGDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S.C24H25N5O2S.C7H8N2O2/c30-24-15-32-23-9-4-16(12-22(23)28-24)13-27-19-7-5-17(6-8-19)25(31)29-21-3-1-2-18-14-26-11-10-20(18)21;30-22-14-32-21-10-9-17(27-23(21)29-22)13-26-16-7-5-15(6-8-16)24(31)28-20-11-12-25-19-4-2-1-3-18(19)20;8-5-1-2-9-7-6(5)10-3-4-11-7/h1-4,9-12,14,17,19,27H,5-8,13,15H2,(H,28,30)(H,29,31);1-4,9-12,15-16,26H,5-8,13-14H2,(H,25,28,31)(H,27,29,30);1-2H,3-4H2,(H2,8,9).

What are the key properties of 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-amine;N-isoquinolin-5-yl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexane-1-carboxamide;4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]-N-quinolin-4-ylcyclohexane-1-carboxamide?

2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-amine;N-isoquinolin-5-yl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexane-1-carboxamide;4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]-N-quinolin-4-ylcyclohexane-1-carboxamide has a molecular weight of 1046.29 g/mol, XLogP of 8.96, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-amine;N-isoquinolin-5-yl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexane-1-carboxamide;4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]-N-quinolin-4-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 87957786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).