2-morpholin-4-yl-N-[5-[2-[3-[6-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide

C46H46N14O4S2 — CID 142483497

About 2-morpholin-4-yl-N-[5-[2-[3-[6-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide

2-morpholin-4-yl-N-[5-[2-[3-[6-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 142483497) has the molecular formula C46H46N14O4S2 and a molecular weight of 923.10 g/mol. Its IUPAC name is 2-morpholin-4-yl-N-[5-[2-[3-[6-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: 2-morpholin-4-yl-N-[5-[2-[3-[6-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
• PubChem CID: 142483497
• Molecular Formula: C46H46N14O4S2
• Molecular Weight: 923.10 g/mol
• Exact Mass: 922.33
• IUPAC Name: 2-morpholin-4-yl-N-[5-[2-[3-[6-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
• SMILES: CC(C)n1cnnc1-c1nc(NC(=O)c2ccc3nc(N4CCOCC4)sc3c2)ccc1CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3nc(N4CC5CCC(C4)O5)sc3c2)n1
• InChI: InChI=1S/C46H46N14O4S2/c1-26(2)59-24-47-56-42(59)40-28(9-14-39(52-40)54-44(62)30-7-12-33-36(20-30)65-45(50-33)57-15-17-63-18-16-57)19-27(3)60-25-48-55-41(60)35-5-4-6-38(49-35)53-43(61)29-8-13-34-37(21-29)66-46(51-34)58-22-31-10-11-32(23-58)64-31/h4-9,12-14,20-21,24-27,31-32H,10-11,15-19,22-23H2,1-3H3,(H,49,53,61)(H,52,54,62)
• InChIKey: LVVWHTGSGLXQIG-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 196.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.10
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-N-[5-[2-[3-[6-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?

The IUPAC name of 2-morpholin-4-yl-N-[5-[2-[3-[6-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide (CID 142483497) is 2-morpholin-4-yl-N-[5-[2-[3-[6-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for 2-morpholin-4-yl-N-[5-[2-[3-[6-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for 2-morpholin-4-yl-N-[5-[2-[3-[6-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide is CC(C)n1cnnc1-c1nc(NC(=O)c2ccc3nc(N4CCOCC4)sc3c2)ccc1CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3nc(N4CC5CCC(C4)O5)sc3c2)n1.

What is the InChIKey of 2-morpholin-4-yl-N-[5-[2-[3-[6-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?

The InChIKey is LVVWHTGSGLXQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N14O4S2/c1-26(2)59-24-47-56-42(59)40-28(9-14-39(52-40)54-44(62)30-7-12-33-36(20-30)65-45(50-33)57-15-17-63-18-16-57)19-27(3)60-25-48-55-41(60)35-5-4-6-38(49-35)53-43(61)29-8-13-34-37(21-29)66-46(51-34)58-22-31-10-11-32(23-58)64-31/h4-9,12-14,20-21,24-27,31-32H,10-11,15-19,22-23H2,1-3H3,(H,49,53,61)(H,52,54,62).

What are the key properties of 2-morpholin-4-yl-N-[5-[2-[3-[6-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?

2-morpholin-4-yl-N-[5-[2-[3-[6-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 923.10 g/mol, XLogP of 7.31, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-yl-N-[5-[2-[3-[6-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-benzothiazole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 142483497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).