1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one

C26H22F4N2O3S — CID 3595042

About 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one

1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 3595042) has the molecular formula C26H22F4N2O3S and a molecular weight of 518.53 g/mol. Its IUPAC name is 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one
• PubChem CID: 3595042
• Molecular Formula: C26H22F4N2O3S
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.13
• IUPAC Name: 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one
• SMILES: O=C(C=Cc1cccc(C(F)(F)F)c1F)N1CCC(c2nc(-c3ccc4c(c3)OCCO4)cs2)CC1
• InChI: InChI=1S/C26H22F4N2O3S/c27-24-16(2-1-3-19(24)26(28,29)30)5-7-23(33)32-10-8-17(9-11-32)25-31-20(15-36-25)18-4-6-21-22(14-18)35-13-12-34-21/h1-7,14-15,17H,8-13H2
• InChIKey: ULYJGZXXGFJUTI-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 51.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 3595042) is 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(C=Cc1cccc(C(F)(F)F)c1F)N1CCC(c2nc(-c3ccc4c(c3)OCCO4)cs2)CC1.

What is the InChIKey of 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one?

The InChIKey is ULYJGZXXGFJUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N2O3S/c27-24-16(2-1-3-19(24)26(28,29)30)5-7-23(33)32-10-8-17(9-11-32)25-31-20(15-36-25)18-4-6-21-22(14-18)35-13-12-34-21/h1-7,14-15,17H,8-13H2.

What are the key properties of 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one?

1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 518.53 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 3595042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).