1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]ethanone

C24H23F3N4O4S — CID 30940867

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]ethanone

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]ethanone (PubChem CID 30940867) has the molecular formula C24H23F3N4O4S and a molecular weight of 520.53 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]ethanone
• PubChem CID: 30940867
• Molecular Formula: C24H23F3N4O4S
• Molecular Weight: 520.53 g/mol
• Exact Mass: 520.14
• IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]ethanone
• SMILES: O=C(Cc1csc(Nc2ccc(OC(F)(F)F)cc2)n1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C24H23F3N4O4S/c25-24(26,27)35-19-4-2-17(3-5-19)28-23-29-18(14-36-23)12-22(32)31-9-7-30(8-10-31)13-16-1-6-20-21(11-16)34-15-33-20/h1-6,11,14H,7-10,12-13,15H2,(H,28,29)
• InChIKey: UNTYAIKYCPEYNY-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 76.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.53
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]ethanone?

The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]ethanone (CID 30940867) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]ethanone.

What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]ethanone?

The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]ethanone is O=C(Cc1csc(Nc2ccc(OC(F)(F)F)cc2)n1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]ethanone?

The InChIKey is UNTYAIKYCPEYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O4S/c25-24(26,27)35-19-4-2-17(3-5-19)28-23-29-18(14-36-23)12-22(32)31-9-7-30(8-10-31)13-16-1-6-20-21(11-16)34-15-33-20/h1-6,11,14H,7-10,12-13,15H2,(H,28,29).

What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]ethanone?

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]ethanone has a molecular weight of 520.53 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 30940867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).