5-[[11-ethyl-10,10-difluoro-7-(trifluoromethyl)-2,15-dioxatricyclo[14.4.0.04,9]icosa-1(16),4(9),7,17,19-pentaen-18-yl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one

C30H36F5N3O3S — CID 143222447

IUPAC5-[[11-ethyl-10,10-difluoro-7-(trifluoromethyl)-2,15-dioxatricyclo[14.4.0.04,9]icosa-1(16),4(9),7,17,19-pentaen-18-yl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCCC1CCCOc2cc(CC3SC(N4CCN(C)CC4)=NC3=O)ccc2OCC2=C(C=C(C(F)(F)F)CC2)C1(F)F
InChIInChI=1S/C30H36F5N3O3S/c1-3-21-5-4-14-40-25-15-19(16-26-27(39)36-28(42-26)38-12-10-37(2)11-13-38)6-9-24(25)41-18-20-7-8-22(30(33,34)35)17-23(20)29(21,31)32/h6,9,15,17,21,26H,3-5,7-8,10-14,16,18H2,1-2H3
InChIKeyTVVQBGUFVZKNTK-UHFFFAOYSA-N
MW613.69 g/mol
LogP6.27
Rot. Bonds3

About 5-[[11-ethyl-10,10-difluoro-7-(trifluoromethyl)-2,15-dioxatricyclo[14.4.0.04,9]icosa-1(16),4(9),7,17,19-pentaen-18-yl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one

5-[[11-ethyl-10,10-difluoro-7-(trifluoromethyl)-2,15-dioxatricyclo[14.4.0.04,9]icosa-1(16),4(9),7,17,19-pentaen-18-yl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 143222447) has the molecular formula C30H36F5N3O3S and a molecular weight of 613.69 g/mol. Its IUPAC name is 5-[[11-ethyl-10,10-difluoro-7-(trifluoromethyl)-2,15-dioxatricyclo[14.4.0.04,9]icosa-1(16),4(9),7,17,19-pentaen-18-yl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[[11-ethyl-10,10-difluoro-7-(trifluoromethyl)-2,15-dioxatricyclo[14.4.0.04,9]icosa-1(16),4(9),7,17,19-pentaen-18-yl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
PubChem CID143222447
Molecular FormulaC30H36F5N3O3S
Molecular Weight613.69 g/mol
Exact Mass613.24
IUPAC Name5-[[11-ethyl-10,10-difluoro-7-(trifluoromethyl)-2,15-dioxatricyclo[14.4.0.04,9]icosa-1(16),4(9),7,17,19-pentaen-18-yl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCCC1CCCOc2cc(CC3SC(N4CCN(C)CC4)=NC3=O)ccc2OCC2=C(C=C(C(F)(F)F)CC2)C1(F)F
InChIInChI=1S/C30H36F5N3O3S/c1-3-21-5-4-14-40-25-15-19(16-26-27(39)36-28(42-26)38-12-10-37(2)11-13-38)6-9-24(25)41-18-20-7-8-22(30(33,34)35)17-23(20)29(21,31)32/h6,9,15,17,21,26H,3-5,7-8,10-14,16,18H2,1-2H3
InChIKeyTVVQBGUFVZKNTK-UHFFFAOYSA-N
XLogP6.27
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.69
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[[11-ethyl-10,10-difluoro-7-(trifluoromethyl)-2,15-dioxatricyclo[14.4.0.04,9]icosa-1(16),4(9),7,17,19-pentaen-18-yl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[11-ethyl-10,10-difluoro-7-(trifluoromethyl)-2,15-dioxatricyclo[14.4.0.04,9]icosa-1(16),4(9),7,17,19-pentaen-18-yl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of 5-[[11-ethyl-10,10-difluoro-7-(trifluoromethyl)-2,15-dioxatricyclo[14.4.0.04,9]icosa-1(16),4(9),7,17,19-pentaen-18-yl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (CID 143222447) is 5-[[11-ethyl-10,10-difluoro-7-(trifluoromethyl)-2,15-dioxatricyclo[14.4.0.04,9]icosa-1(16),4(9),7,17,19-pentaen-18-yl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for 5-[[11-ethyl-10,10-difluoro-7-(trifluoromethyl)-2,15-dioxatricyclo[14.4.0.04,9]icosa-1(16),4(9),7,17,19-pentaen-18-yl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for 5-[[11-ethyl-10,10-difluoro-7-(trifluoromethyl)-2,15-dioxatricyclo[14.4.0.04,9]icosa-1(16),4(9),7,17,19-pentaen-18-yl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is CCC1CCCOc2cc(CC3SC(N4CCN(C)CC4)=NC3=O)ccc2OCC2=C(C=C(C(F)(F)F)CC2)C1(F)F.
What is the InChIKey of 5-[[11-ethyl-10,10-difluoro-7-(trifluoromethyl)-2,15-dioxatricyclo[14.4.0.04,9]icosa-1(16),4(9),7,17,19-pentaen-18-yl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is TVVQBGUFVZKNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F5N3O3S/c1-3-21-5-4-14-40-25-15-19(16-26-27(39)36-28(42-26)38-12-10-37(2)11-13-38)6-9-24(25)41-18-20-7-8-22(30(33,34)35)17-23(20)29(21,31)32/h6,9,15,17,21,26H,3-5,7-8,10-14,16,18H2,1-2H3.
What are the key properties of 5-[[11-ethyl-10,10-difluoro-7-(trifluoromethyl)-2,15-dioxatricyclo[14.4.0.04,9]icosa-1(16),4(9),7,17,19-pentaen-18-yl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
5-[[11-ethyl-10,10-difluoro-7-(trifluoromethyl)-2,15-dioxatricyclo[14.4.0.04,9]icosa-1(16),4(9),7,17,19-pentaen-18-yl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 613.69 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[11-ethyl-10,10-difluoro-7-(trifluoromethyl)-2,15-dioxatricyclo[14.4.0.04,9]icosa-1(16),4(9),7,17,19-pentaen-18-yl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 143222447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).