[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone

C21H24ClN3O5S2 — CID 3675780

About [8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone

[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone (PubChem CID 3675780) has the molecular formula C21H24ClN3O5S2 and a molecular weight of 498.03 g/mol. Its IUPAC name is [8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone.

Molecular Properties

• Compound Name: [8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone
• PubChem CID: 3675780
• Molecular Formula: C21H24ClN3O5S2
• Molecular Weight: 498.03 g/mol
• Exact Mass: 497.08
• IUPAC Name: [8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone
• SMILES: COc1cc(C(=O)N2CCC3(CC2)CCN(C(=O)c2ccc(S(C)(=O)=O)s2)C3)cc(Cl)n1
• InChI: InChI=1S/C21H24ClN3O5S2/c1-30-17-12-14(11-16(22)23-17)19(26)24-8-5-21(6-9-24)7-10-25(13-21)20(27)15-3-4-18(31-15)32(2,28)29/h3-4,11-12H,5-10,13H2,1-2H3
• InChIKey: ODHSLBWZGBPREY-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 96.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.03
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone?

The IUPAC name of [8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone (CID 3675780) is [8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone.

What is the SMILES notation for [8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone?

The canonical SMILES for [8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone is COc1cc(C(=O)N2CCC3(CC2)CCN(C(=O)c2ccc(S(C)(=O)=O)s2)C3)cc(Cl)n1.

What is the InChIKey of [8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone?

The InChIKey is ODHSLBWZGBPREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O5S2/c1-30-17-12-14(11-16(22)23-17)19(26)24-8-5-21(6-9-24)7-10-25(13-21)20(27)15-3-4-18(31-15)32(2,28)29/h3-4,11-12H,5-10,13H2,1-2H3.

What are the key properties of [8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone?

[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone has a molecular weight of 498.03 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone is sourced from PubChem (CID 3675780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).