2-[4-methoxy-3-[[5-[[2-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-piperazin-1-yl-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-ylpyridin-1-ium-3-yl)-1,3-thiazole-4-carboxamide

C44H45N14O6S2+ — CID 163655726

About 2-[4-methoxy-3-[[5-[[2-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-piperazin-1-yl-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-ylpyridin-1-ium-3-yl)-1,3-thiazole-4-carboxamide

2-[4-methoxy-3-[[5-[[2-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-piperazin-1-yl-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-ylpyridin-1-ium-3-yl)-1,3-thiazole-4-carboxamide (PubChem CID 163655726) has the molecular formula C44H45N14O6S2+ and a molecular weight of 930.07 g/mol. Its IUPAC name is 2-[4-methoxy-3-[[5-[[2-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-piperazin-1-yl-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-ylpyridin-1-ium-3-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-methoxy-3-[[5-[[2-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-piperazin-1-yl-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-ylpyridin-1-ium-3-yl)-1,3-thiazole-4-carboxamide
• PubChem CID: 163655726
• Molecular Formula: C44H45N14O6S2+
• Molecular Weight: 930.07 g/mol
• Exact Mass: 929.31
• IUPAC Name: 2-[4-methoxy-3-[[5-[[2-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-piperazin-1-yl-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-ylpyridin-1-ium-3-yl)-1,3-thiazole-4-carboxamide
• SMILES: COc1ccc2c(c1)n(C)c(=O)n2-c1nc(C(=O)Nc2cnc(Cn3c(=O)n(-c4nc(C(=O)Nc5c[nH+]ccc5N5CCNCC5)cs4)c4cccc(OC)c43)cc2N2CCNCC2)cs1
• InChI: InChI=1S/C44H44N14O6S2/c1-53-36-20-27(63-2)7-8-33(36)57(43(53)61)41-51-31(24-65-41)40(60)50-29-22-48-26(19-35(29)55-17-13-46-14-18-55)23-56-38-34(5-4-6-37(38)64-3)58(44(56)62)42-52-30(25-66-42)39(59)49-28-21-47-10-9-32(28)54-15-11-45-12-16-54/h4-10,19-22,24-25,45-46H,11-18,23H2,1-3H3,(H,49,59)(H,50,60)/p+1
• InChIKey: IQANZRLHTNBSLF-UHFFFAOYSA-O
• XLogP: 2.95
• TPSA: 213.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.07
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[[5-[[2-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-piperazin-1-yl-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-ylpyridin-1-ium-3-yl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[4-methoxy-3-[[5-[[2-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-piperazin-1-yl-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-ylpyridin-1-ium-3-yl)-1,3-thiazole-4-carboxamide (CID 163655726) is 2-[4-methoxy-3-[[5-[[2-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-piperazin-1-yl-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-ylpyridin-1-ium-3-yl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[4-methoxy-3-[[5-[[2-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-piperazin-1-yl-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-ylpyridin-1-ium-3-yl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[4-methoxy-3-[[5-[[2-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-piperazin-1-yl-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-ylpyridin-1-ium-3-yl)-1,3-thiazole-4-carboxamide is COc1ccc2c(c1)n(C)c(=O)n2-c1nc(C(=O)Nc2cnc(Cn3c(=O)n(-c4nc(C(=O)Nc5c[nH+]ccc5N5CCNCC5)cs4)c4cccc(OC)c43)cc2N2CCNCC2)cs1.

What is the InChIKey of 2-[4-methoxy-3-[[5-[[2-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-piperazin-1-yl-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-ylpyridin-1-ium-3-yl)-1,3-thiazole-4-carboxamide?

The InChIKey is IQANZRLHTNBSLF-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H44N14O6S2/c1-53-36-20-27(63-2)7-8-33(36)57(43(53)61)41-51-31(24-65-41)40(60)50-29-22-48-26(19-35(29)55-17-13-46-14-18-55)23-56-38-34(5-4-6-37(38)64-3)58(44(56)62)42-52-30(25-66-42)39(59)49-28-21-47-10-9-32(28)54-15-11-45-12-16-54/h4-10,19-22,24-25,45-46H,11-18,23H2,1-3H3,(H,49,59)(H,50,60)/p+1.

What are the key properties of 2-[4-methoxy-3-[[5-[[2-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-piperazin-1-yl-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-ylpyridin-1-ium-3-yl)-1,3-thiazole-4-carboxamide?

2-[4-methoxy-3-[[5-[[2-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-piperazin-1-yl-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-ylpyridin-1-ium-3-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 930.07 g/mol, XLogP of 2.95, 12 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-methoxy-3-[[5-[[2-(5-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-piperazin-1-yl-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-ylpyridin-1-ium-3-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 163655726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).