[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[1-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone

C26H38N6O2S — CID 158039566

About [3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[1-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone

[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[1-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone (PubChem CID 158039566) has the molecular formula C26H38N6O2S and a molecular weight of 498.70 g/mol. Its IUPAC name is [3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[1-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

• Compound Name: [3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[1-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone
• PubChem CID: 158039566
• Molecular Formula: C26H38N6O2S
• Molecular Weight: 498.70 g/mol
• Exact Mass: 498.28
• IUPAC Name: [3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[1-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone
• SMILES: C=S(C)(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C)cc3N3CCCC3)CC2)n1
• InChI: InChI=1S/C26H38N6O2S/c1-21-7-8-22(23(19-21)29-13-4-5-14-29)20-31-15-6-10-26(31)11-17-30(18-12-26)25(33)32-16-9-24(27-32)28-35(2,3)34/h7-9,16,19H,2,4-6,10-15,17-18,20H2,1,3H3,(H,27,28,34)
• InChIKey: IJKGVKWKWZVUKP-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 73.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.70
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
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 [3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[1-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone?

The IUPAC name of [3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[1-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone (CID 158039566) is [3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[1-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone.

What is the SMILES notation for [3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[1-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone?

The canonical SMILES for [3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[1-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone is C=S(C)(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C)cc3N3CCCC3)CC2)n1.

What is the InChIKey of [3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[1-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone?

The InChIKey is IJKGVKWKWZVUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O2S/c1-21-7-8-22(23(19-21)29-13-4-5-14-29)20-31-15-6-10-26(31)11-17-30(18-12-26)25(33)32-16-9-24(27-32)28-35(2,3)34/h7-9,16,19H,2,4-6,10-15,17-18,20H2,1,3H3,(H,27,28,34).

What are the key properties of [3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[1-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone?

[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[1-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone has a molecular weight of 498.70 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[1-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 158039566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).