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

C₄₂H₅₅N₉O₃S — CID 177038925

About (2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[6-(dihydroxymethylidene)-5-[1-[[(5S,7R)-3-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide (PubChem CID 177038925) has the molecular formula C₄₂H₅₅N₉O₃S and a molecular weight of 766.03 g/mol. Its IUPAC name is (2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[6-(dihydroxymethylidene)-5-[1-[[(5S,7R)-3-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide
• PubChem CID: 177038925
• Molecular Formula: C₄₂H₅₅N₉O₃S
• Molecular Weight: 766.03 g/mol
• Exact Mass: 765.41
• IUPAC Name: (2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[6-(dihydroxymethylidene)-5-[1-[[(5S,7R)-3-[2-(dimethylamino)ethoxy]-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(OCCN(C)C)C[C@](C)(C3)C[C@](C)(C4)C5)c2C)C(=C(O)O)N1
• InChI: InChI=1S/C42H55N9O3S/c1-26(35(43)48-38-46-31-11-7-8-12-32(31)55-38)28-10-9-15-50(36(28)44)33-14-13-29(34(47-33)37(52)53)30-18-45-51(27(30)2)25-41-20-39(3)19-40(4,21-41)23-42(22-39,24-41)54-17-16-49(5)6/h7-8,11-14,18,44,47,52-53H,9-10,15-17,19-25H2,1-6H3,(H2,43,46,48)/b28-26-,44-36-/t39-,40+,41?,42?
• InChIKey: RAJBYLLMSCZDFZ-QZGYZGADSA-N
• XLogP: 7.69
• TPSA: 161.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.03
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	5
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-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide (CID 177038925) is (2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[6-(dihydroxymethylidene)-5-[1-[[(5S,7R)-3-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-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(OCCN(C)C)C[C@](C)(C3)C[C@](C)(C4)C5)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-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide?

The InChIKey is RAJBYLLMSCZDFZ-QZGYZGADSA-N. The full InChI is InChI=1S/C42H55N9O3S/c1-26(35(43)48-38-46-31-11-7-8-12-32(31)55-38)28-10-9-15-50(36(28)44)33-14-13-29(34(47-33)37(52)53)30-18-45-51(27(30)2)25-41-20-39(3)19-40(4,21-41)23-42(22-39,24-41)54-17-16-49(5)6/h7-8,11-14,18,44,47,52-53H,9-10,15-17,19-25H2,1-6H3,(H2,43,46,48)/b28-26-,44-36-/t39-,40+,41?,42?.

What are the key properties of (2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[6-(dihydroxymethylidene)-5-[1-[[(5S,7R)-3-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide has a molecular weight of 766.03 g/mol, XLogP of 7.69, 10 rotatable bonds, 5 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-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide is sourced from PubChem (CID 177038925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177038925 — identifiers, structure, computed properties (public domain)

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