2-(5-bromo-3-pyridinyl)-6-methyl-1,2,6-thiadiazinane 1,1-dioxide;3,5-dibromopyridine;N-[4-[5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;pentan-1-amine;sulfamide;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-one;thiane 1,1-dioxide

C54H81BBr3N13O12S4 — CID 159732172

About 2-(5-bromo-3-pyridinyl)-6-methyl-1,2,6-thiadiazinane 1,1-dioxide;3,5-dibromopyridine;N-[4-[5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;pentan-1-amine;sulfamide;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-one;thiane 1,1-dioxide

2-(5-bromo-3-pyridinyl)-6-methyl-1,2,6-thiadiazinane 1,1-dioxide;3,5-dibromopyridine;N-[4-[5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;pentan-1-amine;sulfamide;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-one;thiane 1,1-dioxide (PubChem CID 159732172) has the molecular formula C54H81BBr3N13O12S4 and a molecular weight of 1483.11 g/mol. Its IUPAC name is 2-(5-bromo-3-pyridinyl)-6-methyl-1,2,6-thiadiazinane 1,1-dioxide;3,5-dibromopyridine;N-[4-[5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;pentan-1-amine;sulfamide;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-one;thiane 1,1-dioxide.

Molecular Properties

• Compound Name: 2-(5-bromo-3-pyridinyl)-6-methyl-1,2,6-thiadiazinane 1,1-dioxide;3,5-dibromopyridine;N-[4-[5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;pentan-1-amine;sulfamide;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-one;thiane 1,1-dioxide
• PubChem CID: 159732172
• Molecular Formula: C54H81BBr3N13O12S4
• Molecular Weight: 1483.11 g/mol
• Exact Mass: 1479.27
• IUPAC Name: 2-(5-bromo-3-pyridinyl)-6-methyl-1,2,6-thiadiazinane 1,1-dioxide;3,5-dibromopyridine;N-[4-[5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;pentan-1-amine;sulfamide;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-one;thiane 1,1-dioxide
• SMILES: Brc1cncc(Br)c1.CC(=O)Cc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.CC(=O)Nc1cc(-c2cncc(N3CCCN(C)S3(=O)=O)c2)ccn1.CCCCCN.CN1CCCN(c2cncc(Br)c2)S1(=O)=O.NS(N)(=O)=O.O=S1(=O)CCCCC1
• InChI: InChI=1S/C16H19N5O3S.C14H20BNO3.C9H12BrN3O2S.C5H3Br2N.C5H13N.C5H10O2S.H4N2O2S/c1-12(22)19-16-9-13(4-5-18-16)14-8-15(11-17-10-14)21-7-3-6-20(2)25(21,23)24;1-10(17)8-12-9-11(6-7-16-12)15-18-13(2,3)14(4,5)19-15;1-12-3-2-4-13(16(12,14)15)9-5-8(10)6-11-7-9;6-4-1-5(7)3-8-2-4;1-2-3-4-5-6;6-8(7)4-2-1-3-5-8;1-5(2,3)4/h4-5,8-11H,3,6-7H2,1-2H3,(H,18,19,22);6-7,9H,8H2,1-5H3;5-7H,2-4H2,1H3;1-3H;2-6H2,1H3;1-5H2;(H4,1,2,3,4)
• InChIKey: NBJCEBHDRJNERP-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 356.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1483.11
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-pyridinyl)-6-methyl-1,2,6-thiadiazinane 1,1-dioxide;3,5-dibromopyridine;N-[4-[5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;pentan-1-amine;sulfamide;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-one;thiane 1,1-dioxide?

The IUPAC name of 2-(5-bromo-3-pyridinyl)-6-methyl-1,2,6-thiadiazinane 1,1-dioxide;3,5-dibromopyridine;N-[4-[5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;pentan-1-amine;sulfamide;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-one;thiane 1,1-dioxide (CID 159732172) is 2-(5-bromo-3-pyridinyl)-6-methyl-1,2,6-thiadiazinane 1,1-dioxide;3,5-dibromopyridine;N-[4-[5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;pentan-1-amine;sulfamide;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-one;thiane 1,1-dioxide.

What is the SMILES notation for 2-(5-bromo-3-pyridinyl)-6-methyl-1,2,6-thiadiazinane 1,1-dioxide;3,5-dibromopyridine;N-[4-[5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;pentan-1-amine;sulfamide;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-one;thiane 1,1-dioxide?

The canonical SMILES for 2-(5-bromo-3-pyridinyl)-6-methyl-1,2,6-thiadiazinane 1,1-dioxide;3,5-dibromopyridine;N-[4-[5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;pentan-1-amine;sulfamide;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-one;thiane 1,1-dioxide is Brc1cncc(Br)c1.CC(=O)Cc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.CC(=O)Nc1cc(-c2cncc(N3CCCN(C)S3(=O)=O)c2)ccn1.CCCCCN.CN1CCCN(c2cncc(Br)c2)S1(=O)=O.NS(N)(=O)=O.O=S1(=O)CCCCC1.

What is the InChIKey of 2-(5-bromo-3-pyridinyl)-6-methyl-1,2,6-thiadiazinane 1,1-dioxide;3,5-dibromopyridine;N-[4-[5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;pentan-1-amine;sulfamide;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-one;thiane 1,1-dioxide?

The InChIKey is NBJCEBHDRJNERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S.C14H20BNO3.C9H12BrN3O2S.C5H3Br2N.C5H13N.C5H10O2S.H4N2O2S/c1-12(22)19-16-9-13(4-5-18-16)14-8-15(11-17-10-14)21-7-3-6-20(2)25(21,23)24;1-10(17)8-12-9-11(6-7-16-12)15-18-13(2,3)14(4,5)19-15;1-12-3-2-4-13(16(12,14)15)9-5-8(10)6-11-7-9;6-4-1-5(7)3-8-2-4;1-2-3-4-5-6;6-8(7)4-2-1-3-5-8;1-5(2,3)4/h4-5,8-11H,3,6-7H2,1-2H3,(H,18,19,22);6-7,9H,8H2,1-5H3;5-7H,2-4H2,1H3;1-3H;2-6H2,1H3;1-5H2;(H4,1,2,3,4).

What are the key properties of 2-(5-bromo-3-pyridinyl)-6-methyl-1,2,6-thiadiazinane 1,1-dioxide;3,5-dibromopyridine;N-[4-[5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;pentan-1-amine;sulfamide;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-one;thiane 1,1-dioxide?

2-(5-bromo-3-pyridinyl)-6-methyl-1,2,6-thiadiazinane 1,1-dioxide;3,5-dibromopyridine;N-[4-[5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;pentan-1-amine;sulfamide;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-one;thiane 1,1-dioxide has a molecular weight of 1483.11 g/mol, XLogP of 6.71, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-3-pyridinyl)-6-methyl-1,2,6-thiadiazinane 1,1-dioxide;3,5-dibromopyridine;N-[4-[5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;pentan-1-amine;sulfamide;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-one;thiane 1,1-dioxide is sourced from PubChem (CID 159732172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).