[1-[(2-chloro-3-morpholin-4-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone

C24H33ClN6O2S — CID 145315585

About [1-[(2-chloro-3-morpholin-4-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone

[1-[(2-chloro-3-morpholin-4-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone (PubChem CID 145315585) has the molecular formula C24H33ClN6O2S and a molecular weight of 505.09 g/mol. Its IUPAC name is [1-[(2-chloro-3-morpholin-4-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[(2-chloro-3-morpholin-4-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
• PubChem CID: 145315585
• Molecular Formula: C24H33ClN6O2S
• Molecular Weight: 505.09 g/mol
• Exact Mass: 504.21
• IUPAC Name: [1-[(2-chloro-3-morpholin-4-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
• SMILES: CSNc1ccn(C(=O)N2CCC3(CCCN3Cc3cccc(N4CCOCC4)c3Cl)CC2)n1
• InChI: InChI=1S/C24H33ClN6O2S/c1-34-27-21-6-11-31(26-21)23(32)29-12-8-24(9-13-29)7-3-10-30(24)18-19-4-2-5-20(22(19)25)28-14-16-33-17-15-28/h2,4-6,11H,3,7-10,12-18H2,1H3,(H,26,27)
• InChIKey: WYPAMZNGZPBTRF-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 65.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.09
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-3-morpholin-4-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone?

The IUPAC name of [1-[(2-chloro-3-morpholin-4-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone (CID 145315585) is [1-[(2-chloro-3-morpholin-4-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone.

What is the SMILES notation for [1-[(2-chloro-3-morpholin-4-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone?

The canonical SMILES for [1-[(2-chloro-3-morpholin-4-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone is CSNc1ccn(C(=O)N2CCC3(CCCN3Cc3cccc(N4CCOCC4)c3Cl)CC2)n1.

What is the InChIKey of [1-[(2-chloro-3-morpholin-4-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone?

The InChIKey is WYPAMZNGZPBTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN6O2S/c1-34-27-21-6-11-31(26-21)23(32)29-12-8-24(9-13-29)7-3-10-30(24)18-19-4-2-5-20(22(19)25)28-14-16-33-17-15-28/h2,4-6,11H,3,7-10,12-18H2,1H3,(H,26,27).

What are the key properties of [1-[(2-chloro-3-morpholin-4-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone?

[1-[(2-chloro-3-morpholin-4-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone has a molecular weight of 505.09 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-chloro-3-morpholin-4-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone is sourced from PubChem (CID 145315585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).