(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-1,4-dioxan-2-yl)methyl]propan-1-imine

C23H36N4O3S — CID 176762343

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-1,4-dioxan-2-yl)methyl]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-1,4-dioxan-2-yl)methyl]propan-1-imine (PubChem CID 176762343) has the molecular formula C23H36N4O3S and a molecular weight of 448.63 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-1,4-dioxan-2-yl)methyl]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-1,4-dioxan-2-yl)methyl]propan-1-imine
• PubChem CID: 176762343
• Molecular Formula: C23H36N4O3S
• Molecular Weight: 448.63 g/mol
• Exact Mass: 448.25
• 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-1,4-dioxan-2-yl)methyl]propan-1-imine
• SMILES: CCc1cc2c(s1)CCO[C@@]21CCN(CC(/C=N/CC2(C)COCCO2)=N/N)[C@@H](C)C1
• InChI: InChI=1S/C23H36N4O3S/c1-4-19-11-20-21(31-19)5-8-30-23(20)6-7-27(17(2)12-23)14-18(26-24)13-25-15-22(3)16-28-9-10-29-22/h11,13,17H,4-10,12,14-16,24H2,1-3H3/b25-13+,26-18+/t17-,22?,23+/m0/s1
• InChIKey: NNDQDAPOJBONKW-TXHDJRNCSA-N
• XLogP: 2.75
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.63
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-1,4-dioxan-2-yl)methyl]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-1,4-dioxan-2-yl)methyl]propan-1-imine (CID 176762343) 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-1,4-dioxan-2-yl)methyl]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-1,4-dioxan-2-yl)methyl]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-1,4-dioxan-2-yl)methyl]propan-1-imine is CCc1cc2c(s1)CCO[C@@]21CCN(CC(/C=N/CC2(C)COCCO2)=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-1,4-dioxan-2-yl)methyl]propan-1-imine?

The InChIKey is NNDQDAPOJBONKW-TXHDJRNCSA-N. The full InChI is InChI=1S/C23H36N4O3S/c1-4-19-11-20-21(31-19)5-8-30-23(20)6-7-27(17(2)12-23)14-18(26-24)13-25-15-22(3)16-28-9-10-29-22/h11,13,17H,4-10,12,14-16,24H2,1-3H3/b25-13+,26-18+/t17-,22?,23+/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-1,4-dioxan-2-yl)methyl]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-1,4-dioxan-2-yl)methyl]propan-1-imine has a molecular weight of 448.63 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-1,4-dioxan-2-yl)methyl]propan-1-imine is sourced from PubChem (CID 176762343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).