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

C22H21F3N4O2S — CID 55433527

IUPAC[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCc1cc(CSc2ccccc2C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)on1
InChIInChI=1S/C22H21F3N4O2S/c1-15-12-17(31-27-15)14-32-19-5-3-2-4-18(19)21(30)29-10-8-28(9-11-29)20-7-6-16(13-26-20)22(23,24)25/h2-7,12-13H,8-11,14H2,1H3
InChIKeyUYZSMRSUBDVARE-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.65
Rot. Bonds5

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

[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 55433527) has the molecular formula C22H21F3N4O2S and a molecular weight of 462.50 g/mol. Its IUPAC name is [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID55433527
Molecular FormulaC22H21F3N4O2S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC Name[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCc1cc(CSc2ccccc2C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)on1
InChIInChI=1S/C22H21F3N4O2S/c1-15-12-17(31-27-15)14-32-19-5-3-2-4-18(19)21(30)29-10-8-28(9-11-29)20-7-6-16(13-26-20)22(23,24)25/h2-7,12-13H,8-11,14H2,1H3
InChIKeyUYZSMRSUBDVARE-UHFFFAOYSA-N
XLogP4.65
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 146972172
[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 31306162
[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 30688147
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]methanone
CID 55432762
(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
[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 55747802
(2,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 4838574
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
(5-chloro-2-iodophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 38917582
2-methyl-N-[(2R)-4-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentan-2-yl]benzamide
CID 31939528
N-ethyl-4-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide
CID 27810029

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 55433527) is [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is Cc1cc(CSc2ccccc2C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)on1.
What is the InChIKey of [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is UYZSMRSUBDVARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2S/c1-15-12-17(31-27-15)14-32-19-5-3-2-4-18(19)21(30)29-10-8-28(9-11-29)20-7-6-16(13-26-20)22(23,24)25/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 462.50 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55433527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).