2-chloro-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3-methylbenzamide

C21H18ClN5O2S — CID 142791008

About 2-chloro-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3-methylbenzamide

2-chloro-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3-methylbenzamide (PubChem CID 142791008) has the molecular formula C21H18ClN5O2S and a molecular weight of 439.93 g/mol. Its IUPAC name is 2-chloro-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3-methylbenzamide
• PubChem CID: 142791008
• Molecular Formula: C21H18ClN5O2S
• Molecular Weight: 439.93 g/mol
• Exact Mass: 439.09
• IUPAC Name: 2-chloro-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3-methylbenzamide
• SMILES: Cc1cc(N2C(=O)C3(CCC3)N(c3ccc(C(N)=O)c(Cl)c3C)C2=S)cnc1C#N
• InChI: InChI=1S/C21H18ClN5O2S/c1-11-8-13(10-25-15(11)9-23)26-19(29)21(6-3-7-21)27(20(26)30)16-5-4-14(18(24)28)17(22)12(16)2/h4-5,8,10H,3,6-7H2,1-2H3,(H2,24,28)
• InChIKey: WCONWCAJUIALMZ-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 103.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.93
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
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 2-chloro-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3-methylbenzamide?

The IUPAC name of 2-chloro-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3-methylbenzamide (CID 142791008) is 2-chloro-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3-methylbenzamide.

What is the SMILES notation for 2-chloro-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3-methylbenzamide?

The canonical SMILES for 2-chloro-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3-methylbenzamide is Cc1cc(N2C(=O)C3(CCC3)N(c3ccc(C(N)=O)c(Cl)c3C)C2=S)cnc1C#N.

What is the InChIKey of 2-chloro-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3-methylbenzamide?

The InChIKey is WCONWCAJUIALMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2S/c1-11-8-13(10-25-15(11)9-23)26-19(29)21(6-3-7-21)27(20(26)30)16-5-4-14(18(24)28)17(22)12(16)2/h4-5,8,10H,3,6-7H2,1-2H3,(H2,24,28).

What are the key properties of 2-chloro-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3-methylbenzamide?

2-chloro-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3-methylbenzamide has a molecular weight of 439.93 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3-methylbenzamide is sourced from PubChem (CID 142791008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).