2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one

C32H27F6N3O5S — CID 76618710

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
SMILESCOc1cc(C=C2SC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C32H27F6N3O5S/c1-43-26-12-19(2-6-24(26)44-17-21-4-5-22(31(33,34)35)15-23(21)32(36,37)38)14-28-29(42)39-30(47-28)41-10-8-40(9-11-41)16-20-3-7-25-27(13-20)46-18-45-25/h2-7,12-15H,8-11,16-18H2,1H3
InChIKeyXLOMEFPKXUUEAQ-UHFFFAOYSA-N
MW679.64 g/mol
LogP6.83
Rot. Bonds7

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 76618710) has the molecular formula C32H27F6N3O5S and a molecular weight of 679.64 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
PubChem CID76618710
Molecular FormulaC32H27F6N3O5S
Molecular Weight679.64 g/mol
Exact Mass679.16
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
SMILESCOc1cc(C=C2SC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C32H27F6N3O5S/c1-43-26-12-19(2-6-24(26)44-17-21-4-5-22(31(33,34)35)15-23(21)32(36,37)38)14-28-29(42)39-30(47-28)41-10-8-40(9-11-41)16-20-3-7-25-27(13-20)46-18-45-25/h2-7,12-15H,8-11,16-18H2,1H3
InChIKeyXLOMEFPKXUUEAQ-UHFFFAOYSA-N
XLogP6.83
TPSA72.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.64
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one (CID 76618710) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one is COc1cc(C=C2SC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is XLOMEFPKXUUEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F6N3O5S/c1-43-26-12-19(2-6-24(26)44-17-21-4-5-22(31(33,34)35)15-23(21)32(36,37)38)14-28-29(42)39-30(47-28)41-10-8-40(9-11-41)16-20-3-7-25-27(13-20)46-18-45-25/h2-7,12-15H,8-11,16-18H2,1H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 679.64 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 76618710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).