5-[2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one

C21H28F3N3O3S — CID 162603582

IUPAC5-[2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCOc1cc(CCC2SC(N3CCN(C)CC3)=NC2=O)ccc1OCCCC(F)(F)F
InChIInChI=1S/C21H28F3N3O3S/c1-26-9-11-27(12-10-26)20-25-19(28)18(31-20)7-5-15-4-6-16(17(14-15)29-2)30-13-3-8-21(22,23)24/h4,6,14,18H,3,5,7-13H2,1-2H3
InChIKeyRHCKXMNGQIKMLX-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.59
Rot. Bonds8

About 5-[2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one

5-[2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 162603582) has the molecular formula C21H28F3N3O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is 5-[2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
PubChem CID162603582
Molecular FormulaC21H28F3N3O3S
Molecular Weight459.53 g/mol
Exact Mass459.18
IUPAC Name5-[2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCOc1cc(CCC2SC(N3CCN(C)CC3)=NC2=O)ccc1OCCCC(F)(F)F
InChIInChI=1S/C21H28F3N3O3S/c1-26-9-11-27(12-10-26)20-25-19(28)18(31-20)7-5-15-4-6-16(17(14-15)29-2)30-13-3-8-21(22,23)24/h4,6,14,18H,3,5,7-13H2,1-2H3
InChIKeyRHCKXMNGQIKMLX-UHFFFAOYSA-N
XLogP3.59
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of 5-[2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (CID 162603582) is 5-[2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for 5-[2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for 5-[2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is COc1cc(CCC2SC(N3CCN(C)CC3)=NC2=O)ccc1OCCCC(F)(F)F.
What is the InChIKey of 5-[2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is RHCKXMNGQIKMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O3S/c1-26-9-11-27(12-10-26)20-25-19(28)18(31-20)7-5-15-4-6-16(17(14-15)29-2)30-13-3-8-21(22,23)24/h4,6,14,18H,3,5,7-13H2,1-2H3.
What are the key properties of 5-[2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
5-[2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 459.53 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 162603582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).