(2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidene-N-[2-methyl-2-(oxan-4-yl)propyl]propan-1-imine

C26H42N4O2S — CID 176762328

About (2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidene-N-[2-methyl-2-(oxan-4-yl)propyl]propan-1-imine

(2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidene-N-[2-methyl-2-(oxan-4-yl)propyl]propan-1-imine (PubChem CID 176762328) has the molecular formula C26H42N4O2S and a molecular weight of 474.72 g/mol. Its IUPAC name is (2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidene-N-[2-methyl-2-(oxan-4-yl)propyl]propan-1-imine.

Molecular Properties

• Compound Name: (2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidene-N-[2-methyl-2-(oxan-4-yl)propyl]propan-1-imine
• PubChem CID: 176762328
• Molecular Formula: C26H42N4O2S
• Molecular Weight: 474.72 g/mol
• Exact Mass: 474.30
• IUPAC Name: (2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidene-N-[2-methyl-2-(oxan-4-yl)propyl]propan-1-imine
• SMILES: CCc1cc2c(s1)CCO[C@@]21CCN(CC(/C=N/CC(C)(C)C2CCOCC2)=N/N)[C@@H](C)C1
• InChI: InChI=1S/C26H42N4O2S/c1-5-22-14-23-24(33-22)8-13-32-26(23)9-10-30(19(2)15-26)17-21(29-27)16-28-18-25(3,4)20-6-11-31-12-7-20/h14,16,19-20H,5-13,15,17-18,27H2,1-4H3/b28-16+,29-21+/t19-,26+/m0/s1
• InChIKey: JUVFHOJSUGLAPG-QHHXLNMASA-N
• XLogP: 4.40
• TPSA: 72.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.72
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidene-N-[2-methyl-2-(oxan-4-yl)propyl]propan-1-imine?

The IUPAC name of (2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidene-N-[2-methyl-2-(oxan-4-yl)propyl]propan-1-imine (CID 176762328) is (2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidene-N-[2-methyl-2-(oxan-4-yl)propyl]propan-1-imine.

What is the SMILES notation for (2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidene-N-[2-methyl-2-(oxan-4-yl)propyl]propan-1-imine?

The canonical SMILES for (2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidene-N-[2-methyl-2-(oxan-4-yl)propyl]propan-1-imine is CCc1cc2c(s1)CCO[C@@]21CCN(CC(/C=N/CC(C)(C)C2CCOCC2)=N/N)[C@@H](C)C1.

What is the InChIKey of (2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidene-N-[2-methyl-2-(oxan-4-yl)propyl]propan-1-imine?

The InChIKey is JUVFHOJSUGLAPG-QHHXLNMASA-N. The full InChI is InChI=1S/C26H42N4O2S/c1-5-22-14-23-24(33-22)8-13-32-26(23)9-10-30(19(2)15-26)17-21(29-27)16-28-18-25(3,4)20-6-11-31-12-7-20/h14,16,19-20H,5-13,15,17-18,27H2,1-4H3/b28-16+,29-21+/t19-,26+/m0/s1.

What are the key properties of (2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidene-N-[2-methyl-2-(oxan-4-yl)propyl]propan-1-imine?

(2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidene-N-[2-methyl-2-(oxan-4-yl)propyl]propan-1-imine has a molecular weight of 474.72 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidene-N-[2-methyl-2-(oxan-4-yl)propyl]propan-1-imine is sourced from PubChem (CID 176762328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).