7-(5,6-dimethyl-3-pyridinyl)-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one

C25H30N4O2S — CID 126514310

About 7-(5,6-dimethyl-3-pyridinyl)-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one

7-(5,6-dimethyl-3-pyridinyl)-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one (PubChem CID 126514310) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 7-(5,6-dimethyl-3-pyridinyl)-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one.

Molecular Properties

• Compound Name: 7-(5,6-dimethyl-3-pyridinyl)-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
• PubChem CID: 126514310
• Molecular Formula: C25H30N4O2S
• Molecular Weight: 450.61 g/mol
• Exact Mass: 450.21
• IUPAC Name: 7-(5,6-dimethyl-3-pyridinyl)-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
• SMILES: Cc1cc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCN(C)CC4)cc3)C2=S)cnc1C
• InChI: InChI=1S/C25H30N4O2S/c1-17-15-20(16-26-18(17)2)28-23(30)25(11-4-12-25)29(24(28)32)19-5-7-21(8-6-19)31-22-9-13-27(3)14-10-22/h5-8,15-16,22H,4,9-14H2,1-3H3
• InChIKey: HZAQOVPNKOMBLN-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 48.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.61
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(5,6-dimethyl-3-pyridinyl)-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?

The IUPAC name of 7-(5,6-dimethyl-3-pyridinyl)-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one (CID 126514310) is 7-(5,6-dimethyl-3-pyridinyl)-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one.

What is the SMILES notation for 7-(5,6-dimethyl-3-pyridinyl)-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?

The canonical SMILES for 7-(5,6-dimethyl-3-pyridinyl)-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one is Cc1cc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCN(C)CC4)cc3)C2=S)cnc1C.

What is the InChIKey of 7-(5,6-dimethyl-3-pyridinyl)-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?

The InChIKey is HZAQOVPNKOMBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-17-15-20(16-26-18(17)2)28-23(30)25(11-4-12-25)29(24(28)32)19-5-7-21(8-6-19)31-22-9-13-27(3)14-10-22/h5-8,15-16,22H,4,9-14H2,1-3H3.

What are the key properties of 7-(5,6-dimethyl-3-pyridinyl)-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?

7-(5,6-dimethyl-3-pyridinyl)-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one has a molecular weight of 450.61 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5,6-dimethyl-3-pyridinyl)-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one is sourced from PubChem (CID 126514310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).