(2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[6-(dihydroxymethylidene)-5-[1-[[(5S,7R)-3-[3-[3-hydroxypropyl(methyl)amino]propyl]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide

C45H61N9O3S — CID 170596616

About (2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[6-(dihydroxymethylidene)-5-[1-[[(5S,7R)-3-[3-[3-hydroxypropyl(methyl)amino]propyl]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide

(2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[6-(dihydroxymethylidene)-5-[1-[[(5S,7R)-3-[3-[3-hydroxypropyl(methyl)amino]propyl]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide (PubChem CID 170596616) has the molecular formula C45H61N9O3S and a molecular weight of 808.11 g/mol. Its IUPAC name is (2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[6-(dihydroxymethylidene)-5-[1-[[(5S,7R)-3-[3-[3-hydroxypropyl(methyl)amino]propyl]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide.

Molecular Properties

• Compound Name: (2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[6-(dihydroxymethylidene)-5-[1-[[(5S,7R)-3-[3-[3-hydroxypropyl(methyl)amino]propyl]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide
• PubChem CID: 170596616
• Molecular Formula: C45H61N9O3S
• Molecular Weight: 808.11 g/mol
• Exact Mass: 807.46
• IUPAC Name: (2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[6-(dihydroxymethylidene)-5-[1-[[(5S,7R)-3-[3-[3-hydroxypropyl(methyl)amino]propyl]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide
• SMILES: [H]/N=C1C(=C(C)\C(N)=N/c2nc3ccccc3s2)/CCCN/1C1=CC=C(c2cnn(CC34CC5(CCCN(C)CCCO)C[C@@](C)(C3)C[C@](C)(C5)C4)c2C)C(=C(O)O)N1
• InChI: InChI=1S/C45H61N9O3S/c1-29(38(46)51-41-49-34-12-6-7-13-35(34)58-41)31-11-8-19-53(39(31)47)36-15-14-32(37(50-36)40(56)57)33-21-48-54(30(33)2)28-45-25-42(3)22-43(4,26-45)24-44(23-42,27-45)16-9-17-52(5)18-10-20-55/h6-7,12-15,21,47,50,55-57H,8-11,16-20,22-28H2,1-5H3,(H2,46,49,51)/b31-29-,47-39-/t42-,43+,44?,45?
• InChIKey: OMUAJNNQZFGRHN-LTDDIFLZSA-N
• XLogP: 8.45
• TPSA: 172.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	808.11
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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-[6-(dihydroxymethylidene)-5-[1-[[(5S,7R)-3-[3-[3-hydroxypropyl(methyl)amino]propyl]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide?

The IUPAC name of (2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[6-(dihydroxymethylidene)-5-[1-[[(5S,7R)-3-[3-[3-hydroxypropyl(methyl)amino]propyl]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide (CID 170596616) is (2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[6-(dihydroxymethylidene)-5-[1-[[(5S,7R)-3-[3-[3-hydroxypropyl(methyl)amino]propyl]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide.

What is the SMILES notation for (2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[6-(dihydroxymethylidene)-5-[1-[[(5S,7R)-3-[3-[3-hydroxypropyl(methyl)amino]propyl]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide?

The canonical SMILES for (2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[6-(dihydroxymethylidene)-5-[1-[[(5S,7R)-3-[3-[3-hydroxypropyl(methyl)amino]propyl]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide is [H]/N=C1C(=C(C)\C(N)=N/c2nc3ccccc3s2)/CCCN/1C1=CC=C(c2cnn(CC34CC5(CCCN(C)CCCO)C[C@@](C)(C3)C[C@](C)(C5)C4)c2C)C(=C(O)O)N1.

What is the InChIKey of (2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[6-(dihydroxymethylidene)-5-[1-[[(5S,7R)-3-[3-[3-hydroxypropyl(methyl)amino]propyl]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide?

The InChIKey is OMUAJNNQZFGRHN-LTDDIFLZSA-N. The full InChI is InChI=1S/C45H61N9O3S/c1-29(38(46)51-41-49-34-12-6-7-13-35(34)58-41)31-11-8-19-53(39(31)47)36-15-14-32(37(50-36)40(56)57)33-21-48-54(30(33)2)28-45-25-42(3)22-43(4,26-45)24-44(23-42,27-45)16-9-17-52(5)18-10-20-55/h6-7,12-15,21,47,50,55-57H,8-11,16-20,22-28H2,1-5H3,(H2,46,49,51)/b31-29-,47-39-/t42-,43+,44?,45?.

What are the key properties of (2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[6-(dihydroxymethylidene)-5-[1-[[(5S,7R)-3-[3-[3-hydroxypropyl(methyl)amino]propyl]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide?

(2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[6-(dihydroxymethylidene)-5-[1-[[(5S,7R)-3-[3-[3-hydroxypropyl(methyl)amino]propyl]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide has a molecular weight of 808.11 g/mol, XLogP of 8.45, 13 rotatable bonds, 6 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-[6-(dihydroxymethylidene)-5-[1-[[(5S,7R)-3-[3-[3-hydroxypropyl(methyl)amino]propyl]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide is sourced from PubChem (CID 170596616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).