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

C25H35ClN6OS — CID 145315571

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

[1-[(4-chloro-2-piperidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone (PubChem CID 145315571) has the molecular formula C25H35ClN6OS and a molecular weight of 503.12 g/mol. Its IUPAC name is [1-[(4-chloro-2-piperidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[(4-chloro-2-piperidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
• PubChem CID: 145315571
• Molecular Formula: C25H35ClN6OS
• Molecular Weight: 503.12 g/mol
• Exact Mass: 502.23
• IUPAC Name: [1-[(4-chloro-2-piperidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
• SMILES: CSNc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(Cl)cc3N3CCCCC3)CC2)n1
• InChI: InChI=1S/C25H35ClN6OS/c1-34-28-23-8-15-32(27-23)24(33)30-16-10-25(11-17-30)9-5-14-31(25)19-20-6-7-21(26)18-22(20)29-12-3-2-4-13-29/h6-8,15,18H,2-5,9-14,16-17,19H2,1H3,(H,27,28)
• InChIKey: VHWKVKMQTHKDTN-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 56.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.12
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [1-[(4-chloro-2-piperidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone (CID 145315571) is [1-[(4-chloro-2-piperidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone.

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

The canonical SMILES for [1-[(4-chloro-2-piperidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone is CSNc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(Cl)cc3N3CCCCC3)CC2)n1.

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

The InChIKey is VHWKVKMQTHKDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN6OS/c1-34-28-23-8-15-32(27-23)24(33)30-16-10-25(11-17-30)9-5-14-31(25)19-20-6-7-21(26)18-22(20)29-12-3-2-4-13-29/h6-8,15,18H,2-5,9-14,16-17,19H2,1H3,(H,27,28).

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

[1-[(4-chloro-2-piperidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone has a molecular weight of 503.12 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4-chloro-2-piperidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone is sourced from PubChem (CID 145315571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).