[3-(methylsulfanylamino)pyrazol-1-yl]-[4-[[2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C23H29F3N10OS — CID 155062159

About [3-(methylsulfanylamino)pyrazol-1-yl]-[4-[[2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

[3-(methylsulfanylamino)pyrazol-1-yl]-[4-[[2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 155062159) has the molecular formula C23H29F3N10OS and a molecular weight of 550.62 g/mol. Its IUPAC name is [3-(methylsulfanylamino)pyrazol-1-yl]-[4-[[2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(methylsulfanylamino)pyrazol-1-yl]-[4-[[2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
• PubChem CID: 155062159
• Molecular Formula: C23H29F3N10OS
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.22
• IUPAC Name: [3-(methylsulfanylamino)pyrazol-1-yl]-[4-[[2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
• SMILES: CSNc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCC(c4nn[nH]n4)CC3)CC2)n1
• InChI: InChI=1S/C23H29F3N10OS/c1-38-30-20-6-9-36(29-20)22(37)35-12-10-33(11-13-35)15-17-2-3-18(23(24,25)26)14-19(17)34-7-4-16(5-8-34)21-27-31-32-28-21/h2-3,6,9,14,16H,4-5,7-8,10-13,15H2,1H3,(H,29,30)(H,27,28,31,32)
• InChIKey: HTXMVXPPJRLSKG-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 111.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(methylsulfanylamino)pyrazol-1-yl]-[4-[[2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?

The IUPAC name of [3-(methylsulfanylamino)pyrazol-1-yl]-[4-[[2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 155062159) is [3-(methylsulfanylamino)pyrazol-1-yl]-[4-[[2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [3-(methylsulfanylamino)pyrazol-1-yl]-[4-[[2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?

The canonical SMILES for [3-(methylsulfanylamino)pyrazol-1-yl]-[4-[[2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is CSNc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCC(c4nn[nH]n4)CC3)CC2)n1.

What is the InChIKey of [3-(methylsulfanylamino)pyrazol-1-yl]-[4-[[2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?

The InChIKey is HTXMVXPPJRLSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N10OS/c1-38-30-20-6-9-36(29-20)22(37)35-12-10-33(11-13-35)15-17-2-3-18(23(24,25)26)14-19(17)34-7-4-16(5-8-34)21-27-31-32-28-21/h2-3,6,9,14,16H,4-5,7-8,10-13,15H2,1H3,(H,29,30)(H,27,28,31,32).

What are the key properties of [3-(methylsulfanylamino)pyrazol-1-yl]-[4-[[2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?

[3-(methylsulfanylamino)pyrazol-1-yl]-[4-[[2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 550.62 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(methylsulfanylamino)pyrazol-1-yl]-[4-[[2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 155062159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).