[6-phenyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

C27H23F3N4O2S2 — CID 66840728

About [6-phenyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

[6-phenyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (PubChem CID 66840728) has the molecular formula C27H23F3N4O2S2 and a molecular weight of 556.64 g/mol. Its IUPAC name is [6-phenyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-phenyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
• PubChem CID: 66840728
• Molecular Formula: C27H23F3N4O2S2
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.12
• IUPAC Name: [6-phenyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
• SMILES: O=C(c1nccs1)N1CCN(C2CN(C(=O)c3sc4cc(-c5ccccc5)ccc4c3C(F)(F)F)C2)CC1
• InChI: InChI=1S/C27H23F3N4O2S2/c28-27(29,30)22-20-7-6-18(17-4-2-1-3-5-17)14-21(20)38-23(22)25(35)34-15-19(16-34)32-9-11-33(12-10-32)26(36)24-31-8-13-37-24/h1-8,13-14,19H,9-12,15-16H2
• InChIKey: BBCDGENAKFWRPT-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 56.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [6-phenyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?

The IUPAC name of [6-phenyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (CID 66840728) is [6-phenyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.

What is the SMILES notation for [6-phenyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?

The canonical SMILES for [6-phenyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is O=C(c1nccs1)N1CCN(C2CN(C(=O)c3sc4cc(-c5ccccc5)ccc4c3C(F)(F)F)C2)CC1.

What is the InChIKey of [6-phenyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?

The InChIKey is BBCDGENAKFWRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O2S2/c28-27(29,30)22-20-7-6-18(17-4-2-1-3-5-17)14-21(20)38-23(22)25(35)34-15-19(16-34)32-9-11-33(12-10-32)26(36)24-31-8-13-37-24/h1-8,13-14,19H,9-12,15-16H2.

What are the key properties of [6-phenyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?

[6-phenyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone has a molecular weight of 556.64 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-phenyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 66840728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).