(2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[(6E)-5-[1-[[5-[3-(4-hydroxybutylamino)propyl]-3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide;methanol

C47H69N9O3S — CID 170595698

About (2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[(6E)-5-[1-[[5-[3-(4-hydroxybutylamino)propyl]-3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide;methanol

(2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[(6E)-5-[1-[[5-[3-(4-hydroxybutylamino)propyl]-3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide;methanol (PubChem CID 170595698) has the molecular formula C47H69N9O3S and a molecular weight of 840.20 g/mol. Its IUPAC name is (2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[(6E)-5-[1-[[5-[3-(4-hydroxybutylamino)propyl]-3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide;methanol.

Molecular Properties

• Compound Name: (2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[(6E)-5-[1-[[5-[3-(4-hydroxybutylamino)propyl]-3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide;methanol
• PubChem CID: 170595698
• Molecular Formula: C47H69N9O3S
• Molecular Weight: 840.20 g/mol
• Exact Mass: 839.52
• IUPAC Name: (2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[(6E)-5-[1-[[5-[3-(4-hydroxybutylamino)propyl]-3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide;methanol
• SMILES: CO.[H]/N=C1C(=C(C)\C(N)=N/c2nc3ccccc3s2)/CCCN/1C1=CC=C(c2cnn(CC34CC(C)(C)CC(CCCNCCCCO)(CC(C)(C)C3)C4)c2C)/C(=C\O)N1
• InChI: InChI=1S/C46H65N9O2S.CH4O/c1-31(40(47)53-42-52-36-14-7-8-15-38(36)58-42)33-13-11-21-54(41(33)48)39-17-16-34(37(24-57)51-39)35-23-50-55(32(35)2)30-46-27-43(3,4)25-45(29-46,26-44(5,6)28-46)18-12-20-49-19-9-10-22-56;1-2/h7-8,14-17,23-24,48-49,51,56-57H,9-13,18-22,25-30H2,1-6H3,(H2,47,52,53);2H,1H3/b33-31-,37-24+,48-41-
• InChIKey: SAAKQLXUBVWZPQ-CCRYELSNSA-N
• XLogP: 8.86
• TPSA: 180.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	840.20
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[(6E)-5-[1-[[5-[3-(4-hydroxybutylamino)propyl]-3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide;methanol?

The IUPAC name of (2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[(6E)-5-[1-[[5-[3-(4-hydroxybutylamino)propyl]-3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide;methanol (CID 170595698) is (2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[(6E)-5-[1-[[5-[3-(4-hydroxybutylamino)propyl]-3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide;methanol.

What is the SMILES notation for (2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[(6E)-5-[1-[[5-[3-(4-hydroxybutylamino)propyl]-3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide;methanol?

The canonical SMILES for (2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[(6E)-5-[1-[[5-[3-(4-hydroxybutylamino)propyl]-3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide;methanol is CO.[H]/N=C1C(=C(C)\C(N)=N/c2nc3ccccc3s2)/CCCN/1C1=CC=C(c2cnn(CC34CC(C)(C)CC(CCCNCCCCO)(CC(C)(C)C3)C4)c2C)/C(=C\O)N1.

What is the InChIKey of (2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[(6E)-5-[1-[[5-[3-(4-hydroxybutylamino)propyl]-3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide;methanol?

The InChIKey is SAAKQLXUBVWZPQ-CCRYELSNSA-N. The full InChI is InChI=1S/C46H65N9O2S.CH4O/c1-31(40(47)53-42-52-36-14-7-8-15-38(36)58-42)33-13-11-21-54(41(33)48)39-17-16-34(37(24-57)51-39)35-23-50-55(32(35)2)30-46-27-43(3,4)25-45(29-46,26-44(5,6)28-46)18-12-20-49-19-9-10-22-56;1-2/h7-8,14-17,23-24,48-49,51,56-57H,9-13,18-22,25-30H2,1-6H3,(H2,47,52,53);2H,1H3/b33-31-,37-24+,48-41-;.

What are the key properties of (2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[(6E)-5-[1-[[5-[3-(4-hydroxybutylamino)propyl]-3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide;methanol?

(2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[(6E)-5-[1-[[5-[3-(4-hydroxybutylamino)propyl]-3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide;methanol has a molecular weight of 840.20 g/mol, XLogP of 8.86, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[(6E)-5-[1-[[5-[3-(4-hydroxybutylamino)propyl]-3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide;methanol is sourced from PubChem (CID 170595698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).