[9,9-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-8-methyl-4-azatricyclo[4.2.2.03,8]decan-9-yl]propan-1-one

C48H72N8O9S4 — CID 142556044

About [9,9-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-8-methyl-4-azatricyclo[4.2.2.03,8]decan-9-yl]propan-1-one

[9,9-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-8-methyl-4-azatricyclo[4.2.2.03,8]decan-9-yl]propan-1-one (PubChem CID 142556044) has the molecular formula C48H72N8O9S4 and a molecular weight of 1033.42 g/mol. Its IUPAC name is [9,9-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-8-methyl-4-azatricyclo[4.2.2.03,8]decan-9-yl]propan-1-one.

Molecular Properties

• Compound Name: [9,9-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-8-methyl-4-azatricyclo[4.2.2.03,8]decan-9-yl]propan-1-one
• PubChem CID: 142556044
• Molecular Formula: C48H72N8O9S4
• Molecular Weight: 1033.42 g/mol
• Exact Mass: 1032.43
• IUPAC Name: [9,9-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-8-methyl-4-azatricyclo[4.2.2.03,8]decan-9-yl]propan-1-one
• SMILES: CC1(C)CC2CN(C(=O)N3CCS(=O)(=O)CC3)CC1N(c1cnc(N3CCOCC3)s1)C2.CC12CC3CC(CCC(=O)N4CCS(=O)(=O)CC4)C1CC2N(c1cccc(N2CCS(=O)(=O)CC2)c1)C3
• InChI: InChI=1S/C27H39N3O5S2.C21H33N5O4S2/c1-27-18-20-15-21(5-6-26(31)29-9-13-37(34,35)14-10-29)24(27)17-25(27)30(19-20)23-4-2-3-22(16-23)28-7-11-36(32,33)12-8-28;1-21(2)11-16-13-25(20(27)24-5-9-32(28,29)10-6-24)15-17(21)26(14-16)18-12-22-19(31-18)23-3-7-30-8-4-23/h2-4,16,20-21,24-25H,5-15,17-19H2,1H3;12,16-17H,3-11,13-15H2,1-2H3
• InChIKey: JPRNPJKTSNFJQM-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 181.36 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.42
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [9,9-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-8-methyl-4-azatricyclo[4.2.2.03,8]decan-9-yl]propan-1-one?

The IUPAC name of [9,9-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-8-methyl-4-azatricyclo[4.2.2.03,8]decan-9-yl]propan-1-one (CID 142556044) is [9,9-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-8-methyl-4-azatricyclo[4.2.2.03,8]decan-9-yl]propan-1-one.

What is the SMILES notation for [9,9-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-8-methyl-4-azatricyclo[4.2.2.03,8]decan-9-yl]propan-1-one?

The canonical SMILES for [9,9-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-8-methyl-4-azatricyclo[4.2.2.03,8]decan-9-yl]propan-1-one is CC1(C)CC2CN(C(=O)N3CCS(=O)(=O)CC3)CC1N(c1cnc(N3CCOCC3)s1)C2.CC12CC3CC(CCC(=O)N4CCS(=O)(=O)CC4)C1CC2N(c1cccc(N2CCS(=O)(=O)CC2)c1)C3.

What is the InChIKey of [9,9-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-8-methyl-4-azatricyclo[4.2.2.03,8]decan-9-yl]propan-1-one?

The InChIKey is JPRNPJKTSNFJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O5S2.C21H33N5O4S2/c1-27-18-20-15-21(5-6-26(31)29-9-13-37(34,35)14-10-29)24(27)17-25(27)30(19-20)23-4-2-3-22(16-23)28-7-11-36(32,33)12-8-28;1-21(2)11-16-13-25(20(27)24-5-9-32(28,29)10-6-24)15-17(21)26(14-16)18-12-22-19(31-18)23-3-7-30-8-4-23/h2-4,16,20-21,24-25H,5-15,17-19H2,1H3;12,16-17H,3-11,13-15H2,1-2H3.

What are the key properties of [9,9-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-8-methyl-4-azatricyclo[4.2.2.03,8]decan-9-yl]propan-1-one?

[9,9-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-8-methyl-4-azatricyclo[4.2.2.03,8]decan-9-yl]propan-1-one has a molecular weight of 1033.42 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [9,9-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-8-methyl-4-azatricyclo[4.2.2.03,8]decan-9-yl]propan-1-one is sourced from PubChem (CID 142556044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).