2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

C22H21F3N4OS — CID 6733915

IUPAC2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCc1sc(-c2ccccc2)nc1CC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H21F3N4OS/c1-15-18(27-21(31-15)16-5-3-2-4-6-16)13-20(30)29-11-9-28(10-12-29)19-8-7-17(14-26-19)22(23,24)25/h2-8,14H,9-13H2,1H3
InChIKeySPCDVQFAWFOIOI-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.42
Rot. Bonds4

About 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 6733915) has the molecular formula C22H21F3N4OS and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID6733915
Molecular FormulaC22H21F3N4OS
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC Name2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCc1sc(-c2ccccc2)nc1CC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H21F3N4OS/c1-15-18(27-21(31-15)16-5-3-2-4-6-16)13-20(30)29-11-9-28(10-12-29)19-8-7-17(14-26-19)22(23,24)25/h2-8,14H,9-13H2,1H3
InChIKeySPCDVQFAWFOIOI-UHFFFAOYSA-N
XLogP4.42
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (CID 6733915) is 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is Cc1sc(-c2ccccc2)nc1CC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is SPCDVQFAWFOIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4OS/c1-15-18(27-21(31-15)16-5-3-2-4-6-16)13-20(30)29-11-9-28(10-12-29)19-8-7-17(14-26-19)22(23,24)25/h2-8,14H,9-13H2,1H3.
What are the key properties of 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 446.50 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 6733915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).