[4-(2,3-dihydro-1,2-benzothiazol-5-yl)piperazin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

C22H24F3N3O4S2 — CID 176947675

About [4-(2,3-dihydro-1,2-benzothiazol-5-yl)piperazin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

[4-(2,3-dihydro-1,2-benzothiazol-5-yl)piperazin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (PubChem CID 176947675) has the molecular formula C22H24F3N3O4S2 and a molecular weight of 515.58 g/mol. Its IUPAC name is [4-(2,3-dihydro-1,2-benzothiazol-5-yl)piperazin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.

Molecular Properties

• Compound Name: [4-(2,3-dihydro-1,2-benzothiazol-5-yl)piperazin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
• PubChem CID: 176947675
• Molecular Formula: C22H24F3N3O4S2
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.12
• IUPAC Name: [4-(2,3-dihydro-1,2-benzothiazol-5-yl)piperazin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
• SMILES: C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc3c(c2)CNS3)CC1)C(F)(F)F
• InChI: InChI=1S/C22H24F3N3O4S2/c1-14(22(23,24)25)32-19-5-4-17(34(2,30)31)12-18(19)21(29)28-9-7-27(8-10-28)16-3-6-20-15(11-16)13-26-33-20/h3-6,11-12,14,26H,7-10,13H2,1-2H3/t14-/m0/s1
• InChIKey: QUMZNRPUFKREHN-AWEZNQCLSA-N
• XLogP: 3.49
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	3.49
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 [4-(2,3-dihydro-1,2-benzothiazol-5-yl)piperazin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?

The IUPAC name of [4-(2,3-dihydro-1,2-benzothiazol-5-yl)piperazin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (CID 176947675) is [4-(2,3-dihydro-1,2-benzothiazol-5-yl)piperazin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.

What is the SMILES notation for [4-(2,3-dihydro-1,2-benzothiazol-5-yl)piperazin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?

The canonical SMILES for [4-(2,3-dihydro-1,2-benzothiazol-5-yl)piperazin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc3c(c2)CNS3)CC1)C(F)(F)F.

What is the InChIKey of [4-(2,3-dihydro-1,2-benzothiazol-5-yl)piperazin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?

The InChIKey is QUMZNRPUFKREHN-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24F3N3O4S2/c1-14(22(23,24)25)32-19-5-4-17(34(2,30)31)12-18(19)21(29)28-9-7-27(8-10-28)16-3-6-20-15(11-16)13-26-33-20/h3-6,11-12,14,26H,7-10,13H2,1-2H3/t14-/m0/s1.

What are the key properties of [4-(2,3-dihydro-1,2-benzothiazol-5-yl)piperazin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?

[4-(2,3-dihydro-1,2-benzothiazol-5-yl)piperazin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone has a molecular weight of 515.58 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,3-dihydro-1,2-benzothiazol-5-yl)piperazin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 176947675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).