[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone

C22H20F3N3OS — CID 31700706

IUPAC[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H20F3N3OS/c1-15-19(30-20(26-15)16-7-9-17(10-8-16)22(23,24)25)21(29)28-13-11-27(12-14-28)18-5-3-2-4-6-18/h2-10H,11-14H2,1H3
InChIKeyZYSRGEWGJKKYPV-UHFFFAOYSA-N
MW431.48 g/mol
LogP5.10
Rot. Bonds3

About [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone

[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 31700706) has the molecular formula C22H20F3N3OS and a molecular weight of 431.48 g/mol. Its IUPAC name is [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID31700706
Molecular FormulaC22H20F3N3OS
Molecular Weight431.48 g/mol
Exact Mass431.13
IUPAC Name[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H20F3N3OS/c1-15-19(30-20(26-15)16-7-9-17(10-8-16)22(23,24)25)21(29)28-13-11-27(12-14-28)18-5-3-2-4-6-18/h2-10H,11-14H2,1H3
InChIKeyZYSRGEWGJKKYPV-UHFFFAOYSA-N
XLogP5.10
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.48
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-benzyl-4-methyl-1,3-thiazol-5-yl)-(4-phenylpiperazin-1-yl)methanone
CID 39080600
(4-methylpiperazin-1-yl)-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-4-yl]methanone
CID 55702466
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 26721215
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 26721708
[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 25354788
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone
CID 31759174
[4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 46401620
[4-(2-fluorophenyl)piperazin-1-yl]-(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)methanone
CID 39080857
(4-methyl-2-phenyl-1,3-thiazol-5-yl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70702944
(4-methyl-2-phenyl-1,3-thiazol-5-yl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 121060440
N-(3-methoxypropyl)-2-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]acetamide
CID 55516142
[4-(4-fluorophenyl)piperazin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 60599375

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone (CID 31700706) is [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is ZYSRGEWGJKKYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3OS/c1-15-19(30-20(26-15)16-7-9-17(10-8-16)22(23,24)25)21(29)28-13-11-27(12-14-28)18-5-3-2-4-6-18/h2-10H,11-14H2,1H3.
What are the key properties of [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone?
[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 431.48 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 31700706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).