2-[4-(2-methoxyethyl)piperazin-1-yl]-5-methyl-4-[4-(1,1,1-trifluorobutan-2-yl)phenyl]-1,3-thiazole

C21H28F3N3OS — CID 71036766

IUPAC2-[4-(2-methoxyethyl)piperazin-1-yl]-5-methyl-4-[4-(1,1,1-trifluorobutan-2-yl)phenyl]-1,3-thiazole
SMILESCCC(c1ccc(-c2nc(N3CCN(CCOC)CC3)sc2C)cc1)C(F)(F)F
InChIInChI=1S/C21H28F3N3OS/c1-4-18(21(22,23)24)16-5-7-17(8-6-16)19-15(2)29-20(25-19)27-11-9-26(10-12-27)13-14-28-3/h5-8,18H,4,9-14H2,1-3H3
InChIKeyOZLXNRBBHWVNIV-UHFFFAOYSA-N
MW427.54 g/mol
LogP4.94
Rot. Bonds7

About 2-[4-(2-methoxyethyl)piperazin-1-yl]-5-methyl-4-[4-(1,1,1-trifluorobutan-2-yl)phenyl]-1,3-thiazole

2-[4-(2-methoxyethyl)piperazin-1-yl]-5-methyl-4-[4-(1,1,1-trifluorobutan-2-yl)phenyl]-1,3-thiazole (PubChem CID 71036766) has the molecular formula C21H28F3N3OS and a molecular weight of 427.54 g/mol. Its IUPAC name is 2-[4-(2-methoxyethyl)piperazin-1-yl]-5-methyl-4-[4-(1,1,1-trifluorobutan-2-yl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(2-methoxyethyl)piperazin-1-yl]-5-methyl-4-[4-(1,1,1-trifluorobutan-2-yl)phenyl]-1,3-thiazole
PubChem CID71036766
Molecular FormulaC21H28F3N3OS
Molecular Weight427.54 g/mol
Exact Mass427.19
IUPAC Name2-[4-(2-methoxyethyl)piperazin-1-yl]-5-methyl-4-[4-(1,1,1-trifluorobutan-2-yl)phenyl]-1,3-thiazole
SMILESCCC(c1ccc(-c2nc(N3CCN(CCOC)CC3)sc2C)cc1)C(F)(F)F
InChIInChI=1S/C21H28F3N3OS/c1-4-18(21(22,23)24)16-5-7-17(8-6-16)19-15(2)29-20(25-19)27-11-9-26(10-12-27)13-14-28-3/h5-8,18H,4,9-14H2,1-3H3
InChIKeyOZLXNRBBHWVNIV-UHFFFAOYSA-N
XLogP4.94
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 683402
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4-(4,5-Diphenyl-1,3-thiazol-2-yl)morpholine
CID 9509183
4-[4-(2,5-Dimethylphenyl)-1,3-thiazol-2-yl]morpholine
CID 23847279
4-{4-[3-(Trifluoromethyl)phenyl]-1,3-thiazol-2-yl}morpholine
CID 60471678
N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-2-(4-morpholinyl)acetamide
CID 1253460
4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 3223616
(2R)-4-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)morpholine
CID 95555777
4-(5-Methyl-4-phenyl-1,3-thiazol-2-yl)morpholine
CID 55355450
4-(5-Ethyl-4-phenyl-1,3-thiazol-2-yl)morpholine
CID 71902847
1-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]methanimine
CID 2408039
4-[4-[4-(2-Fluorophenyl)phenyl]-5-methyl-1,3-thiazol-2-yl]morpholine
CID 2741194

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyethyl)piperazin-1-yl]-5-methyl-4-[4-(1,1,1-trifluorobutan-2-yl)phenyl]-1,3-thiazole?
The IUPAC name of 2-[4-(2-methoxyethyl)piperazin-1-yl]-5-methyl-4-[4-(1,1,1-trifluorobutan-2-yl)phenyl]-1,3-thiazole (CID 71036766) is 2-[4-(2-methoxyethyl)piperazin-1-yl]-5-methyl-4-[4-(1,1,1-trifluorobutan-2-yl)phenyl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(2-methoxyethyl)piperazin-1-yl]-5-methyl-4-[4-(1,1,1-trifluorobutan-2-yl)phenyl]-1,3-thiazole?
The canonical SMILES for 2-[4-(2-methoxyethyl)piperazin-1-yl]-5-methyl-4-[4-(1,1,1-trifluorobutan-2-yl)phenyl]-1,3-thiazole is CCC(c1ccc(-c2nc(N3CCN(CCOC)CC3)sc2C)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-(2-methoxyethyl)piperazin-1-yl]-5-methyl-4-[4-(1,1,1-trifluorobutan-2-yl)phenyl]-1,3-thiazole?
The InChIKey is OZLXNRBBHWVNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3OS/c1-4-18(21(22,23)24)16-5-7-17(8-6-16)19-15(2)29-20(25-19)27-11-9-26(10-12-27)13-14-28-3/h5-8,18H,4,9-14H2,1-3H3.
What are the key properties of 2-[4-(2-methoxyethyl)piperazin-1-yl]-5-methyl-4-[4-(1,1,1-trifluorobutan-2-yl)phenyl]-1,3-thiazole?
2-[4-(2-methoxyethyl)piperazin-1-yl]-5-methyl-4-[4-(1,1,1-trifluorobutan-2-yl)phenyl]-1,3-thiazole has a molecular weight of 427.54 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyethyl)piperazin-1-yl]-5-methyl-4-[4-(1,1,1-trifluorobutan-2-yl)phenyl]-1,3-thiazole is sourced from PubChem (CID 71036766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).