3-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]imidazolidine-2,4-dione

C21H23N5O4S — CID 170513315

About 3-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]imidazolidine-2,4-dione

3-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]imidazolidine-2,4-dione (PubChem CID 170513315) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 3-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]imidazolidine-2,4-dione
• PubChem CID: 170513315
• Molecular Formula: C21H23N5O4S
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.15
• IUPAC Name: 3-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]imidazolidine-2,4-dione
• SMILES: Nc1cccc(-c2cc3c(s2)CCOC32CCN(C(=O)CN3C(=O)CNC3=O)CC2)n1
• InChI: InChI=1S/C21H23N5O4S/c22-17-3-1-2-14(24-17)16-10-13-15(31-16)4-9-30-21(13)5-7-25(8-6-21)19(28)12-26-18(27)11-23-20(26)29/h1-3,10H,4-9,11-12H2,(H2,22,24)(H,23,29)
• InChIKey: AWLBLEWFUJGQRR-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 117.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]imidazolidine-2,4-dione?

The IUPAC name of 3-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]imidazolidine-2,4-dione (CID 170513315) is 3-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]imidazolidine-2,4-dione.

What is the SMILES notation for 3-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]imidazolidine-2,4-dione?

The canonical SMILES for 3-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]imidazolidine-2,4-dione is Nc1cccc(-c2cc3c(s2)CCOC32CCN(C(=O)CN3C(=O)CNC3=O)CC2)n1.

What is the InChIKey of 3-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]imidazolidine-2,4-dione?

The InChIKey is AWLBLEWFUJGQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c22-17-3-1-2-14(24-17)16-10-13-15(31-16)4-9-30-21(13)5-7-25(8-6-21)19(28)12-26-18(27)11-23-20(26)29/h1-3,10H,4-9,11-12H2,(H2,22,24)(H,23,29).

What are the key properties of 3-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]imidazolidine-2,4-dione?

3-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]imidazolidine-2,4-dione has a molecular weight of 441.51 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 170513315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).