5-[[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]amino]sulfanyl-1,3-dihydrobenzimidazol-2-one

C25H32N4O2S2 — CID 169139353

About 5-[[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]amino]sulfanyl-1,3-dihydrobenzimidazol-2-one

5-[[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]amino]sulfanyl-1,3-dihydrobenzimidazol-2-one (PubChem CID 169139353) has the molecular formula C25H32N4O2S2 and a molecular weight of 484.69 g/mol. Its IUPAC name is 5-[[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]amino]sulfanyl-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

• Compound Name: 5-[[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]amino]sulfanyl-1,3-dihydrobenzimidazol-2-one
• PubChem CID: 169139353
• Molecular Formula: C25H32N4O2S2
• Molecular Weight: 484.69 g/mol
• Exact Mass: 484.20
• IUPAC Name: 5-[[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]amino]sulfanyl-1,3-dihydrobenzimidazol-2-one
• SMILES: CCc1cc2c(s1)CCOC21CCN(CC2CC(NSc3ccc4[nH]c(=O)[nH]c4c3)C2)CC1
• InChI: InChI=1S/C25H32N4O2S2/c1-2-18-13-20-23(32-18)5-10-31-25(20)6-8-29(9-7-25)15-16-11-17(12-16)28-33-19-3-4-21-22(14-19)27-24(30)26-21/h3-4,13-14,16-17,28H,2,5-12,15H2,1H3,(H2,26,27,30)
• InChIKey: HCSKNEXXMZACLB-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 73.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.69
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]amino]sulfanyl-1,3-dihydrobenzimidazol-2-one?

The IUPAC name of 5-[[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]amino]sulfanyl-1,3-dihydrobenzimidazol-2-one (CID 169139353) is 5-[[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]amino]sulfanyl-1,3-dihydrobenzimidazol-2-one.

What is the SMILES notation for 5-[[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]amino]sulfanyl-1,3-dihydrobenzimidazol-2-one?

The canonical SMILES for 5-[[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]amino]sulfanyl-1,3-dihydrobenzimidazol-2-one is CCc1cc2c(s1)CCOC21CCN(CC2CC(NSc3ccc4[nH]c(=O)[nH]c4c3)C2)CC1.

What is the InChIKey of 5-[[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]amino]sulfanyl-1,3-dihydrobenzimidazol-2-one?

The InChIKey is HCSKNEXXMZACLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S2/c1-2-18-13-20-23(32-18)5-10-31-25(20)6-8-29(9-7-25)15-16-11-17(12-16)28-33-19-3-4-21-22(14-19)27-24(30)26-21/h3-4,13-14,16-17,28H,2,5-12,15H2,1H3,(H2,26,27,30).

What are the key properties of 5-[[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]amino]sulfanyl-1,3-dihydrobenzimidazol-2-one?

5-[[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]amino]sulfanyl-1,3-dihydrobenzimidazol-2-one has a molecular weight of 484.69 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]amino]sulfanyl-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 169139353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).