4-[4-[3-[[5-(1H-benzimidazol-2-yl)-1,3,4-thiadiazole-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-N-[4-(1,4-diazepan-1-yl)-2,3-dihydropyridin-5-yl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazol-4-ium-2-carboxamide

C42H44N15O5S2+ — CID 137092880

About 4-[4-[3-[[5-(1H-benzimidazol-2-yl)-1,3,4-thiadiazole-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-N-[4-(1,4-diazepan-1-yl)-2,3-dihydropyridin-5-yl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazol-4-ium-2-carboxamide

4-[4-[3-[[5-(1H-benzimidazol-2-yl)-1,3,4-thiadiazole-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-N-[4-(1,4-diazepan-1-yl)-2,3-dihydropyridin-5-yl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazol-4-ium-2-carboxamide (PubChem CID 137092880) has the molecular formula C42H44N15O5S2+ and a molecular weight of 903.05 g/mol. Its IUPAC name is 4-[4-[3-[[5-(1H-benzimidazol-2-yl)-1,3,4-thiadiazole-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-N-[4-(1,4-diazepan-1-yl)-2,3-dihydropyridin-5-yl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazol-4-ium-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[3-[[5-(1H-benzimidazol-2-yl)-1,3,4-thiadiazole-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-N-[4-(1,4-diazepan-1-yl)-2,3-dihydropyridin-5-yl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazol-4-ium-2-carboxamide
• PubChem CID: 137092880
• Molecular Formula: C42H44N15O5S2+
• Molecular Weight: 903.05 g/mol
• Exact Mass: 902.31
• IUPAC Name: 4-[4-[3-[[5-(1H-benzimidazol-2-yl)-1,3,4-thiadiazole-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-N-[4-(1,4-diazepan-1-yl)-2,3-dihydropyridin-5-yl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazol-4-ium-2-carboxamide
• SMILES: COc1cc2c(cc1OC)C(=O)N(c1sc(C(=O)NC3=C(N4CCCNCC4)CCN=C3)n[n+]1C1CN(c3ccncc3NC(=O)c3nnc(-c4nc5ccccc5[nH]4)s3)CCN1)C2
• InChI: InChI=1S/C42H43N15O5S2/c1-61-32-18-24-22-56(41(60)25(24)19-33(32)62-2)42-57(53-40(64-42)37(59)50-28-20-44-11-8-30(28)54-15-5-10-43-13-16-54)34-23-55(17-14-46-34)31-9-12-45-21-29(31)49-36(58)39-52-51-38(63-39)35-47-26-6-3-4-7-27(26)48-35/h3-4,6-7,9,12,18-21,34,43,46H,5,8,10-11,13-17,22-23H2,1-2H3,(H2-,47,48,49,50,51,58,59)/p+1
• InChIKey: ONXKYQPTDHHTIV-UHFFFAOYSA-O
• XLogP: 2.97
• TPSA: 223.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.05
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[[5-(1H-benzimidazol-2-yl)-1,3,4-thiadiazole-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-N-[4-(1,4-diazepan-1-yl)-2,3-dihydropyridin-5-yl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazol-4-ium-2-carboxamide?

The IUPAC name of 4-[4-[3-[[5-(1H-benzimidazol-2-yl)-1,3,4-thiadiazole-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-N-[4-(1,4-diazepan-1-yl)-2,3-dihydropyridin-5-yl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazol-4-ium-2-carboxamide (CID 137092880) is 4-[4-[3-[[5-(1H-benzimidazol-2-yl)-1,3,4-thiadiazole-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-N-[4-(1,4-diazepan-1-yl)-2,3-dihydropyridin-5-yl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazol-4-ium-2-carboxamide.

What is the SMILES notation for 4-[4-[3-[[5-(1H-benzimidazol-2-yl)-1,3,4-thiadiazole-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-N-[4-(1,4-diazepan-1-yl)-2,3-dihydropyridin-5-yl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazol-4-ium-2-carboxamide?

The canonical SMILES for 4-[4-[3-[[5-(1H-benzimidazol-2-yl)-1,3,4-thiadiazole-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-N-[4-(1,4-diazepan-1-yl)-2,3-dihydropyridin-5-yl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazol-4-ium-2-carboxamide is COc1cc2c(cc1OC)C(=O)N(c1sc(C(=O)NC3=C(N4CCCNCC4)CCN=C3)n[n+]1C1CN(c3ccncc3NC(=O)c3nnc(-c4nc5ccccc5[nH]4)s3)CCN1)C2.

What is the InChIKey of 4-[4-[3-[[5-(1H-benzimidazol-2-yl)-1,3,4-thiadiazole-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-N-[4-(1,4-diazepan-1-yl)-2,3-dihydropyridin-5-yl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazol-4-ium-2-carboxamide?

The InChIKey is ONXKYQPTDHHTIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H43N15O5S2/c1-61-32-18-24-22-56(41(60)25(24)19-33(32)62-2)42-57(53-40(64-42)37(59)50-28-20-44-11-8-30(28)54-15-5-10-43-13-16-54)34-23-55(17-14-46-34)31-9-12-45-21-29(31)49-36(58)39-52-51-38(63-39)35-47-26-6-3-4-7-27(26)48-35/h3-4,6-7,9,12,18-21,34,43,46H,5,8,10-11,13-17,22-23H2,1-2H3,(H2-,47,48,49,50,51,58,59)/p+1.

What are the key properties of 4-[4-[3-[[5-(1H-benzimidazol-2-yl)-1,3,4-thiadiazole-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-N-[4-(1,4-diazepan-1-yl)-2,3-dihydropyridin-5-yl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazol-4-ium-2-carboxamide?

4-[4-[3-[[5-(1H-benzimidazol-2-yl)-1,3,4-thiadiazole-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-N-[4-(1,4-diazepan-1-yl)-2,3-dihydropyridin-5-yl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazol-4-ium-2-carboxamide has a molecular weight of 903.05 g/mol, XLogP of 2.97, 11 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[[5-(1H-benzimidazol-2-yl)-1,3,4-thiadiazole-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-N-[4-(1,4-diazepan-1-yl)-2,3-dihydropyridin-5-yl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazol-4-ium-2-carboxamide is sourced from PubChem (CID 137092880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).