2-chloro-4-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile;hydrochloride

C24H25Cl2N5O2S — CID 140833290

About 2-chloro-4-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile;hydrochloride

2-chloro-4-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile;hydrochloride (PubChem CID 140833290) has the molecular formula C24H25Cl2N5O2S and a molecular weight of 518.47 g/mol. Its IUPAC name is 2-chloro-4-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile;hydrochloride.

Molecular Properties

• Compound Name: 2-chloro-4-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile;hydrochloride
• PubChem CID: 140833290
• Molecular Formula: C24H25Cl2N5O2S
• Molecular Weight: 518.47 g/mol
• Exact Mass: 517.11
• IUPAC Name: 2-chloro-4-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile;hydrochloride
• SMILES: CN1CCC(Oc2ccc(N3C(=S)N(c4ccc(C#N)c(Cl)c4)C(=O)C34CCC4)cn2)CC1.Cl
• InChI: InChI=1S/C24H24ClN5O2S.ClH/c1-28-11-7-19(8-12-28)32-21-6-5-18(15-27-21)30-23(33)29(22(31)24(30)9-2-10-24)17-4-3-16(14-26)20(25)13-17;/h3-6,13,15,19H,2,7-12H2,1H3;1H
• InChIKey: VMHSNPJGHLNGDP-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 72.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.47
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile;hydrochloride?

The IUPAC name of 2-chloro-4-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile;hydrochloride (CID 140833290) is 2-chloro-4-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile;hydrochloride.

What is the SMILES notation for 2-chloro-4-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile;hydrochloride?

The canonical SMILES for 2-chloro-4-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile;hydrochloride is CN1CCC(Oc2ccc(N3C(=S)N(c4ccc(C#N)c(Cl)c4)C(=O)C34CCC4)cn2)CC1.Cl.

What is the InChIKey of 2-chloro-4-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile;hydrochloride?

The InChIKey is VMHSNPJGHLNGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2S.ClH/c1-28-11-7-19(8-12-28)32-21-6-5-18(15-27-21)30-23(33)29(22(31)24(30)9-2-10-24)17-4-3-16(14-26)20(25)13-17;/h3-6,13,15,19H,2,7-12H2,1H3;1H.

What are the key properties of 2-chloro-4-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile;hydrochloride?

2-chloro-4-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile;hydrochloride has a molecular weight of 518.47 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile;hydrochloride is sourced from PubChem (CID 140833290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).