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

C22H21F3N4OS2 — CID 31306162

IUPAC[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCc1nc(CSc2ccccc2C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cs1
InChIInChI=1S/C22H21F3N4OS2/c1-15-27-17(13-31-15)14-32-19-5-3-2-4-18(19)21(30)29-10-8-28(9-11-29)20-7-6-16(12-26-20)22(23,24)25/h2-7,12-13H,8-11,14H2,1H3
InChIKeyANCSQJNEBOJGPH-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.12
Rot. Bonds5

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

[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 31306162) has the molecular formula C22H21F3N4OS2 and a molecular weight of 478.57 g/mol. Its IUPAC name is [2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID31306162
Molecular FormulaC22H21F3N4OS2
Molecular Weight478.57 g/mol
Exact Mass478.11
IUPAC Name[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCc1nc(CSc2ccccc2C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cs1
InChIInChI=1S/C22H21F3N4OS2/c1-15-27-17(13-31-15)14-32-19-5-3-2-4-18(19)21(30)29-10-8-28(9-11-29)20-7-6-16(12-26-20)22(23,24)25/h2-7,12-13H,8-11,14H2,1H3
InChIKeyANCSQJNEBOJGPH-UHFFFAOYSA-N
XLogP5.12
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55433527
2-cyclopentyl-1-[4-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperazin-1-yl]ethanone
CID 55566985
4-hydroxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-4-carboxylic acid
CID 119250807
(2-hydroxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 33148672
[2-(2-methoxyethoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55997456
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 146972172
(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
CID 55671443
[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazol-4-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 90506298
2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 55685875
[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 46579254
(5-methyl-2-phenyl-1,3-oxazol-4-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 4878405

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 31306162) is [2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is Cc1nc(CSc2ccccc2C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cs1.
What is the InChIKey of [2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is ANCSQJNEBOJGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4OS2/c1-15-27-17(13-31-15)14-32-19-5-3-2-4-18(19)21(30)29-10-8-28(9-11-29)20-7-6-16(12-26-20)22(23,24)25/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of [2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 478.57 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 31306162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).